447206
  -OEChem-11261900013D

 37 38  0     1  0  0  0  0  0999 V2000
    3.5143    1.5348    0.2959 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672   -1.5342    0.9939 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730   -4.2448   -0.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7949    0.1368    0.6794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4691   -2.1158    0.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9367    2.4469    0.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622    2.2463   -0.7050 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7078    1.0672   -0.6899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9682    3.2862   -1.4158 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9488    2.3667    1.4671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305   -0.8217    0.2409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6878    0.1611    0.2059 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978   -2.9209   -0.8229 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7156   -1.9516    0.2306 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6281   -1.9337    0.3084 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2153   -2.4421   -1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547   -0.7072   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9988    0.4570    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284   -1.0118    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7282    1.5773    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2102    1.4586    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1352    2.9449   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8096   -2.9398   -1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086   -2.4298    0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813   -2.7450    0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095   -1.6298   -1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8962   -3.2190   -1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6700   -0.1633   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224   -1.0043   -0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7829   -4.8219   -0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744    0.5546    0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6975    0.0488    0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528    2.9816    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7618    3.7005    0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484    3.1556   -1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3595    1.7336   -0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5686    4.1722   -1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1 10  2  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  1  0  0  0  0
  3 30  1  0  0  0  0
  4 17  1  0  0  0  0
  5 19  2  0  0  0  0
  6 21  2  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 22  1  0  0  0  0
  9 37  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 19  1  0  0  0  0
 12 21  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03846

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N1C(=O)N(C=C(CO)C1=O)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N2O9P/c13-3-5-2-12(10(16)11-9(5)15)8-1-6(14)7(21-8)4-20-22(17,18)19/h2,6-8,13-14H,1,3-4H2,(H,11,15,16)(H2,17,18,19)/t6-,7+,8+/m0/s1

> <INCHI_KEY>
WEBVWKFGRVLCNS-XLPZGREQSA-N

> <FORMULA>
C10H15N2O9P

> <MOLECULAR_WEIGHT>
338.2079

> <EXACT_MASS>
338.0515166

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.740580042978678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-2.523390777333333

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.258372395159537

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2327576500851711

> <JCHEM_PKA_STRONGEST_BASIC>
-2.846124078632508

> <JCHEM_POLAR_SURFACE_AREA>
165.86

> <JCHEM_REFRACTIVITY>
68.05959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-3H-pyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$