1265
  Mrv0541 02231215222D          

 17 18  0  0  1  0            999 V2000
    3.7462   -1.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1814   -2.4546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7966   -2.3683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    0.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.7822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    1.5447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663   -1.7872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0789   -0.5177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4113   -1.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913   -1.7872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9761   -2.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    0.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    1.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5077    1.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  8  2  1  6  0  0  0
  3 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 16  2  0  0  0  0
  9  6  1  1  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  1  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01265

> <DATABASE_NAME>
drugbank

> <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+/m1/s1

> <INCHI_KEY>
IQFYYKKMVGJFEH-CSMHCCOUSA-N

> <FORMULA>
C10H14N2O5

> <MOLECULAR_WEIGHT>
242.2286

> <EXACT_MASS>
242.090271568

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0010947214185747138

> <JCHEM_AVERAGE_POLARIZABILITY>
23.196685232007372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2S,4R,5S)-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_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.907922676786031

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.960276156373078

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9780835894464888

> <JCHEM_POLAR_SURFACE_AREA>
99.09999999999998

> <JCHEM_REFRACTIVITY>
55.412000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01265

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Telbivudine

> <SYNONYMS>
1-(2-deoxy-β-L-ribofuranosyl)-5-methyluracil; 2'-Deoxy-L-thymidine; Beta-l-thymidine; Epavudine; L-deoxythymidine; L-DT; L-thymidine; LDT; Telbivudin; Telbivudina; Telbivudine; β-L-2'-deoxythymidine

> <PRODUCTS>
Sebivo; Tyzeka

$$$$