Mrv1652309032023512D          

 19 21  0  0  0  0            999 V2000
    4.9452    0.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2308   -0.0451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452   -1.2827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6597   -0.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6597   -0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4443    0.2096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9293   -0.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4443   -1.1252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993   -1.9100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2143   -2.5773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6992   -3.2449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4442   -4.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9963   -4.6426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4838   -2.9899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1513   -3.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4839   -2.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2307   -0.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5162   -1.2827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452    1.1923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  2  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2 17  1  0  0  0  0
 17  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00505

> <DATABASE_NAME>
YMDB

> <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_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
25.238180518018385

> <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>
13.886841415564113

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.158527534112794

> <JCHEM_PKA_STRONGEST_BASIC>
0.4648935108305678

> <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

> <YMDB_ID>
YMDB00505

> <GENERIC_NAME>
2'-Deoxyguanosine

> <SYNONYMS>
2-amino-9-(2-deoxy-9-beta-D-ribofuranosyl)-9H-purin-6-ol; 2-Deoxyguanosine; 2-deoxyguanosine 5-triphosphate; 2'-Deoxyguanosine; 2'-Deoxyguanosine 5'-triphosphate; 2'-Deoxyguanosine triphosphate; 9H-Purin-6-ol, 2-amino-9-(2-deoxy-9-beta-D-ribofuranosyl)-; Deoxyguanosine; deoxyguanosine 5-triphosphate; Deoxyguanosine 5'-triphosphate; deoxyguanosine triphosphate; Desoxyguanosine; dG; DGT; dGTP; Guanine deoxy nucleoside; Guanine deoxyriboside; Guanine, 9-(2-deoxy-beta-D-erythro-pentofuranosyl)-; Guanosine, 2'-deoxy-

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