10019998
  -OEChem-10051721203D

 36 37  0     1  0  0  0  0  0999 V2000
   -3.6782   -2.7077   -1.2399 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9071   -1.3331    0.1120 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909    1.2199    0.9439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419    4.0242   -0.1537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6202   -0.4032    0.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6651    1.8103    0.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110   -2.7187   -0.1812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0781   -0.2478   -0.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3288   -1.8882    1.5766 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7222    0.5470    0.1978 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8730   -0.4496    0.1488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608    2.7436   -0.7808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5146    1.7031    0.1827 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4552    2.2716   -1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8259    1.6588    0.3234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1449    0.5129   -0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851   -0.7156   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197    0.7212    0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087   -1.8338   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3898   -1.7312   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3098   -3.1838   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467    2.8356   -1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2242    2.1338    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680    2.4204    0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4642    1.5164   -1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513    3.0672   -1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489   -0.0063   -1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9805    0.8633   -1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290    4.6467   -0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121   -0.8010   -0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8822   -0.3485    0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664   -3.6025   -1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2163   -3.1449   -0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848   -3.8684    0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2478    0.4505    0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0138   -2.5878    1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 12  1  0  0  0  0
  4 29  1  0  0  0  0
  5 16  1  0  0  0  0
  6 18  2  0  0  0  0
  7 20  2  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 24  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08432

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OJRKJKYGUAALCJ-XLPZGREQSA-N/SDF?record_type=3d

> <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

$$$$