Mrv1652304062013092D          

 19 20  0  0  0  0            999 V2000
    5.5271    0.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6184   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980   -1.0679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    0.3532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276    2.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1034   -1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8046    1.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -0.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6380   -0.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  6  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
 10  1  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
  6 12  1  6  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  3  1  0  0  0  0
  4 14  1  1  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 18 10  1  0  0  0  0
 19  5  1  0  0  0  0
 19  6  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096158

> <DATABASE_NAME>
bmdb

> <SMILES>
CC1(O)C(O)N([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O7/c1-10(18)7(15)11-9(17)12(8(10)16)6-2-4(14)5(3-13)19-6/h4-6,8,13-14,16,18H,2-3H2,1H3,(H,11,15,17)/t4-,5+,6+,8?,10?/m0/s1

> <INCHI_KEY>
RKEITGVZZHXKON-SKAWGCAZSA-N

> <FORMULA>
C10H16N2O7

> <MOLECULAR_WEIGHT>
276.2432

> <EXACT_MASS>
276.095750876

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
24.983661995402343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,6-trihydroxy-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,5,6-tetrahydropyrimidin-2-one

> <ALOGPS_LOGP>
-2.20

> <JCHEM_LOGP>
-2.1516365219999996

> <ALOGPS_LOGS>
-0.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.078456151741563

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7743889693428079

> <JCHEM_PKA_STRONGEST_BASIC>
-2.898595369392597

> <JCHEM_POLAR_SURFACE_AREA>
143.04999999999998

> <JCHEM_REFRACTIVITY>
58.234199999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,6-trihydroxy-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-6H-pyrimidin-2-one

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096158

> <GENERIC_NAME>
Thymidine glycol

$$$$