Mrv1652309032023592D          

 17 18  0  0  1  0            999 V2000
   -1.0357   -0.7785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0357    0.0465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7032   -1.2635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3683   -1.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212    0.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502    0.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482   -2.0480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6232   -2.0480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3212    1.2840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932    0.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502    1.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383   -2.7155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357    1.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647    1.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357    2.5215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9332   -2.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -3.5224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 16  1  1  0  0  0
  8 12  1  6  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
  7  8  1  0  0  0  0
 11 13  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000114

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1

> <INCHI_KEY>
IQFYYKKMVGJFEH-XLPZGREQSA-N

> <FORMULA>
C10H14N2O5

> <MOLECULAR_WEIGHT>
242.2286

> <EXACT_MASS>
242.090271568

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.060984366910677

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-1.32

> <JCHEM_LOGP>
-1.1190535893333329

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.907922676786033

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.960276156373078

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9780835894464888

> <JCHEM_POLAR_SURFACE_AREA>
99.1

> <JCHEM_REFRACTIVITY>
55.412000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thymidine

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB00273

> <GENERIC_NAME>
Thymidine

$$$$