415410
  -OEChem-01192316513D

 34 35  0     1  0  0  0  0  0999 V2000
    4.3463    1.6350   -0.0339 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5356    1.5614   -1.7355 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726   -0.0290   -0.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107   -3.3572    0.7446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8287   -3.0945   -1.2834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2290    0.7006    0.6716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077   -0.5503    1.9675 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014    1.6588   -1.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6576    0.6886   -0.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384    2.9821    0.5994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1128    1.6749    0.9189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6632   -0.1257   -0.2860 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1508    0.5580    1.4450 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1656   -2.3290   -0.1632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3320   -2.1866   -0.3167 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5393   -0.9639    0.3859 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4665   -0.7448   -0.7808 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9881   -0.5887    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9467   -0.0768    1.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5502    0.4313   -1.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6852    1.0266   -0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0698    1.1292    0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509   -2.5338   -1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409   -2.4290    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3397   -0.8952    1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4245   -0.6795   -1.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1923   -0.5925   -0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647   -1.2993    0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461   -4.1881    0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687   -2.9312   -2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804    0.3631   -2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3718    0.6030    2.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3985    2.2261   -2.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5129    1.0639   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 21  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5 15  1  0  0  0  0
  5 30  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  2  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
 11 22  2  0  0  0  0
 12 17  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 19  1  0  0  0  0
 13 22  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  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 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 20 21  2  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03586

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1C(O)C(OC1COP(O)(O)=O)N1C=C(F)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12FN2O9P/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-14H,2H2,(H,11,15,16)(H2,17,18,19)

> <INCHI_KEY>
RNBMPPYRHNWTMA-UHFFFAOYSA-N

> <FORMULA>
C9H12FN2O9P

> <MOLECULAR_WEIGHT>
342.172

> <EXACT_MASS>
342.026445135

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9964203074896762

> <JCHEM_AVERAGE_POLARIZABILITY>
26.94580369970094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-(5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.33

> <JCHEM_LOGP>
-2.339365263

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.2448400223089395

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2255022463552159

> <JCHEM_PKA_STRONGEST_BASIC>
-3.664544228370296

> <JCHEM_POLAR_SURFACE_AREA>
165.85999999999999

> <JCHEM_REFRACTIVITY>
63.641400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[6-(4-aminobenzenesulfonamido)pyridin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$