6915836
  -OEChem-12091916053D

 34 35  0     1  0  0  0  0  0999 V2000
   -4.0753    0.7234    0.2314 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2490   -0.8036    0.8745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5478    1.0423   -0.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2073   -0.3391   -2.0541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475   -3.4021    0.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8203    0.4893   -1.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6223    2.1696    0.7048 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0707    2.5606    0.5005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2456   -0.3786    1.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7632   -0.1486   -0.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213    0.2701    0.1975 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083    1.2099    0.2403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7787   -0.0016   -0.7774 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3885    0.5145   -1.0841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5339   -1.0798    0.2799 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2946    0.3759    0.2676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4888   -2.4894   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5268    1.4287    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204   -0.9715    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387   -1.1642   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5462   -0.0057    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3106   -0.3794   -1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558    1.5447   -1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070   -1.0708    1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0171    1.2189    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6791   -2.6053   -1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4408   -2.7469   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3012   -0.2443   -2.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613   -1.8261   -0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287   -4.2930    0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5034    2.0288    0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0666   -2.1466   -0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7623    0.2157   -1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5177    2.2319    1.1004 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  9  2  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  5 17  1  0  0  0  0
  5 30  1  0  0  0  0
  6 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 18  2  0  0  0  0
 10 21  2  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 18  1  0  0  0  0
 12 21  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 19 20  2  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02805

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N1C(=O)C=CN([C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@@H]2O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6+,7-,8-/m1/s1

> <INCHI_KEY>
FOGRQMPFHUHIGU-PXBUCIJWSA-N

> <FORMULA>
C9H13N2O9P

> <MOLECULAR_WEIGHT>
324.1813

> <EXACT_MASS>
324.035866536

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
26.471428684897607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.75

> <JCHEM_LOGP>
-2.538808173

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.906291562288525

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8747788650982968

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813006605658368

> <JCHEM_POLAR_SURFACE_AREA>
165.86

> <JCHEM_REFRACTIVITY>
63.43850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,6S,9R,11S)-11-(hydroxymethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecan-6-yl]methyl sulfamate

> <JCHEM_VEBER_RULE>
0

$$$$