PST
  Mrv0541 02241214052D          

 24 25  0  0  0  0            999 V2000
   -1.2104    2.8449    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2104    3.6699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0354    2.8449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3854    2.8449    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2104    2.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4959    1.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4959    0.7824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1715    0.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    0.2975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9480    0.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084   -0.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0834   -0.4872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4015   -1.1546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220   -1.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5576   -0.3147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069   -1.7358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3714   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563   -3.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5509   -2.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2153   -3.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660   -1.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244    1.0475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547    0.8742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4933   -0.3958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  6  0  0  0
  8 12  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  9 23  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 24  1  6  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08432

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)C[C@@]([H])(O[C@]1([H])COP(O)(O)=S)N1C=C(C)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N2O7PS/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(19-8)4-18-20(16,17)21/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,21)/t6-,7+,8+/m0/s1

> <INCHI_KEY>
OJRKJKYGUAALCJ-XLPZGREQSA-N

> <FORMULA>
C10H15N2O7PS

> <MOLECULAR_WEIGHT>
338.274

> <EXACT_MASS>
338.033758046

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.918220859299138

> <JCHEM_AVERAGE_POLARIZABILITY>
29.861997802582238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonothioic acid

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-0.3527500363333329

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.256936935792286

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8248988720793966

> <JCHEM_PKA_STRONGEST_BASIC>
-3.240292951495585

> <JCHEM_POLAR_SURFACE_AREA>
128.56

> <JCHEM_REFRACTIVITY>
74.2758

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08432

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
THYMIDINE-5'-THIOPHOSPHATE

$$$$