Mrv0541 02231218252D          

 17 18  0  0  1  0            999 V2000
   -0.3657   -0.1346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4244    0.1173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0420    0.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6106   -0.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213   -0.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    0.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7078   -0.1173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4492   -0.9005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8148   -0.2070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8384   -1.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008    1.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946    0.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044   -1.7078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942    0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5871    1.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1052   -0.4244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7844    0.8281    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 12  1  1  0  0  0
  8 13  1  6  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
  7  8  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04485

> <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+/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_NEUTRAL_MICROSPECIES_CHARGE>
-0.0010947214185747138

> <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_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>
99.1

> <JCHEM_REFRACTIVITY>
55.412000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04485

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03053

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Thymidine

> <SYNONYMS>
2'-deoxy-5-methyluridine; 2'-deoxythymidine; 2'-thymidine; Deoxyribosylthymine; Deoxythymidine; dThd; Thymidine; Thymine 2'-deoxyriboside; Thymine deoxyriboside

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