Deoxyguanosine.mol
  Mrv0541 02231218202D          

 19 21  0  0  0  0            999 V2000
    2.8542    1.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0292    1.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6167    0.5347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9523   -0.2190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7593   -0.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3392   -0.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6247   -0.3585    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7963    0.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1290   -0.6941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3005   -1.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1210   -1.5873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4565   -0.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2411   -0.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542   -1.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4127    0.2283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996    0.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711    1.5873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0149    0.5254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8434   -0.2816    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  0  0  0  0
  7  8  1  6  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 12 19  2  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000031

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1

> <INCHI_KEY>
YKBGVTZYEHREMT-KVQBGUIXSA-N

> <FORMULA>
C10H13N5O4

> <MOLECULAR_WEIGHT>
267.2413

> <EXACT_MASS>
267.096753929

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
25.21886843309074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.75

> <JCHEM_LOGP>
-1.8055801330000003

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.88684141585028

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.158529285146779

> <JCHEM_PKA_STRONGEST_BASIC>
1.8250310271707226

> <JCHEM_POLAR_SURFACE_AREA>
134.98999999999998

> <JCHEM_REFRACTIVITY>
63.110399999999984

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-deoxyguanosine

> <JCHEM_VEBER_RULE>
0

$$$$
