TSP
  Mrv0541 02241214142D          

 24 25  0  0  0  0            999 V2000
   -1.0847    2.8750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0847    3.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097    2.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597    2.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0847    2.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702    1.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702    0.8125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2972    0.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0377    0.3276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8223    0.5826    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7827   -0.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0423   -0.4570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5272   -1.1244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477   -1.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832   -0.2845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326   -1.7056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970   -2.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9820   -3.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6766   -2.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3410   -3.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -1.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501    1.0776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290    0.9044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6190   -0.3657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  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>
DB08651

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N2O7PS/c1-5-3-12(10(14)11-9(5)13)8-2-7(21)6(19-8)4-18-20(15,16)17/h3,6-8,21H,2,4H2,1H3,(H,11,13,14)(H2,15,16,17)/t6-,7+,8-/m1/s1

> <INCHI_KEY>
BORVFKJZAOEGOO-GJMOJQLCSA-N

> <FORMULA>
C10H15N2O7PS

> <MOLECULAR_WEIGHT>
338.274

> <EXACT_MASS>
338.033758046

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9127975300247062

> <JCHEM_AVERAGE_POLARIZABILITY>
29.531840386422193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-0.17298191899999948

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.302250731611054

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.276743277269487

> <JCHEM_PKA_STRONGEST_BASIC>
-4.187739825792104

> <JCHEM_POLAR_SURFACE_AREA>
125.4

> <JCHEM_REFRACTIVITY>
72.4397

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08651

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3'-THIO-THYMIDINE-5'-PHOSPHATE

$$$$