46937170
  -OEChem-10051721243D

 36 37  0     1  0  0  0  0  0999 V2000
    0.9611   -4.5194    0.0064 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400    1.5646    0.1552 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523   -1.3160    1.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7528    0.2275    0.6160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6022   -1.7655    0.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8693    2.7864   -0.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5345    2.2557   -0.9062 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242    0.9818   -0.7793 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9961    2.4505    1.2775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6078   -0.5634    0.1937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7210    0.5055    0.0623 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0412   -2.8440   -0.7241 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5850   -1.8375    0.2877 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3517   -2.3147   -0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7547   -1.7065    0.3392 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2889   -0.6625   -0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208    0.6849    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0136   -0.6919    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7006    1.8287   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1867    1.7738   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0476    3.1619   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6491   -2.9149   -1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2692   -2.2799    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2506   -2.4559    0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917   -1.5397   -1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713   -3.0569   -1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6341   -0.1313   -1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1488   -1.0348   -0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2842   -4.6882    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562    0.7346    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7348    0.4369    0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3077    3.5886   -1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0429    3.0963   -0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3755    3.8547    0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4093    1.5976   -1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662    3.1332   -1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 29  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 18  2  0  0  0  0
  6 20  2  0  0  0  0
  7 36  1  0  0  0  0
  8 35  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>
DB08651

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$