461278
  -OEChem-10051720393D

 33 34  0     1  0  0  0  0  0999 V2000
   -4.3066   -0.7874    0.0550 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910    1.7858    0.9496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3311    0.4929   -0.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7392    1.9507    0.5286 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0505   -2.6143    0.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4839   -0.9241    1.6566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3409   -2.0291   -0.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5848   -0.7195   -0.7286 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8089    0.7514    0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8803   -0.3264    0.2948 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9455    1.9261   -0.0372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3681    1.7972    0.2746 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2603    2.0198   -1.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570    1.9484   -1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027    0.5057    0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349   -0.4767   -0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1737    0.8813    0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139   -1.6305   -0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703   -1.5918    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886   -2.9594   -0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5069    2.8399    0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9404    2.6643    0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7513    2.1446   -2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886    2.0060   -1.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043    0.4709    1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5391   -0.3953    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928   -0.4990   -0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736   -0.2687    0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542   -3.4250   -1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2154   -2.8730   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130   -3.6283    0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0985   -1.6022    2.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7266   -2.9290   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4 17  2  0  0  0  0
  5 19  2  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04672

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(COP(O)(O)=O)O[C@]([H])(C=C1)N1C=C(C)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N2O7P/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(19-8)5-18-20(15,16)17/h2-4,7-8H,5H2,1H3,(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1

> <INCHI_KEY>
XLPGURCDSRIXFL-JGVFFNPUSA-N

> <FORMULA>
C10H13N2O7P

> <MOLECULAR_WEIGHT>
304.1932

> <EXACT_MASS>
304.046037292

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.916552937458257

> <JCHEM_AVERAGE_POLARIZABILITY>
25.925869935139776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-0.35537212633333265

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.2665132475504155

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2405516886206787

> <JCHEM_PKA_STRONGEST_BASIC>
-4.223923572425532

> <JCHEM_POLAR_SURFACE_AREA>
125.4

> <JCHEM_REFRACTIVITY>
66.1892

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$