150959
  -OEChem-12241909053D

 33 34  0     1  0  0  0  0  0999 V2000
    3.7729   -1.3611   -0.0454 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3153    0.9801   -1.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3701    3.8724   -0.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373    2.8708    1.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8113   -0.1892   -0.6142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7700    0.9240   -0.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8620   -2.0977    1.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541   -0.5449    0.8378 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3601   -2.2626   -1.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2738   -3.5606    0.3832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411    0.0332   -0.2738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8462   -1.0583   -0.0282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5856   -1.3012   -0.0760 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652    2.7169    0.4383 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6116    1.9877    0.7999 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3660    1.7068   -0.4599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9398    1.2656   -0.4955 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2167    0.7053    0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0417   -0.0473   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3905   -2.2066    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -2.4333    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494    3.0416    1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182    1.2822    1.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9683    2.1877   -1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5335    1.8964   -1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076    0.1278    1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9997    1.2294    0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0570    3.5937   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4435    2.3426    1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5978   -1.3851   -0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7724   -3.0961    0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2109   -2.9000    1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6146   -1.0295    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  2  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
 10 21  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  2  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03718

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(O)[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1N=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N3O9P/c12-4-1-9-11(8(15)10-4)7-6(14)5(13)3(20-7)2-19-21(16,17)18/h1,3,5-7,13-14H,2H2,(H,10,12,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1

> <INCHI_KEY>
LRVZOSYMNMNQFR-SHUUEZRQSA-N

> <FORMULA>
C8H12N3O9P

> <MOLECULAR_WEIGHT>
325.1693

> <EXACT_MASS>
325.031115509

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.5512878313119405

> <JCHEM_AVERAGE_POLARIZABILITY>
25.79722592773338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <JCHEM_LOGP>
-2.515571580333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
6.138837927456374

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2253217168415602

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6657265410753905

> <JCHEM_POLAR_SURFACE_AREA>
178.22

> <JCHEM_REFRACTIVITY>
61.4911

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$