415851
  -OEChem-01192318333D

 44 45  0     1  0  0  0  0  0999 V2000
   -3.6805   -0.9704    1.5481 P   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0419    0.8890   -0.7052 P   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5968    2.5381   -0.7835 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    0.5493    3.0789 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3416   -0.6938   -0.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4916   -4.2431   -0.5324 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923   -2.5500   -2.4139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0995   -1.1754    1.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701    0.5841   -2.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2790   -0.4701    0.1334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626   -2.4735    1.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0061   -0.0719    2.7057 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6151    1.8242    1.6202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4981    1.2533   -0.3980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8646    2.0051    0.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3863    0.8088   -2.1632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913    3.7357    0.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2116    2.2815    0.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4571    2.7848   -2.2570 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903   -0.0980   -0.3168 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5870    1.2017   -0.3622 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4172   -2.8892   -0.9352 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7871   -2.2759   -1.1198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1518   -2.0184    0.1704 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4971   -0.7948   -0.9332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6694   -2.0029    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753    0.5604   -1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6688   -0.0792    1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    0.5391    1.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    1.2514    1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743   -2.8331   -1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047   -2.6678   -0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2234   -2.3217    1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2540   -0.3094   -1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0600   -3.0148    0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0668   -1.5978   -0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217   -4.2928    0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6597   -2.2106   -3.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9099   -0.6086    1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3030    1.6796   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1884   -2.5982    1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9357    2.9124   -0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785    4.6549   -0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5403    2.8944   -0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  2  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  2  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  2  0  0  0  0
  4 29  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 22  1  0  0  0  0
  6 37  1  0  0  0  0
  7 23  1  0  0  0  0
  7 38  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  2  0  0  0  0
 11 41  1  0  0  0  0
 13 30  2  0  0  0  0
 15 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 20 25  1  0  0  0  0
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 20 28  1  0  0  0  0
 21 27  1  0  0  0  0
 21 30  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 31  1  0  0  0  0
 23 25  1  0  0  0  0
 23 32  1  0  0  0  0
 24 26  1  0  0  0  0
 24 33  1  0  0  0  0
 25 34  1  0  0  0  0
 26 35  1  0  0  0  0
 26 36  1  0  0  0  0
 28 29  2  0  0  0  0
 28 39  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02000

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H14FN2O15P3/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(25-8)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h1,4-6,8,13-14H,2H2,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)

> <INCHI_KEY>
AREUQFTVCMGENT-UHFFFAOYSA-N

> <FORMULA>
C9H14FN2O15P3

> <MOLECULAR_WEIGHT>
502.13

> <EXACT_MASS>
501.959106916

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.53529809238846

> <JCHEM_AVERAGE_POLARIZABILITY>
35.634531015115606

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <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}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
-3.1829622209999995

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.5314742646404067

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8952816508970877

> <JCHEM_PKA_STRONGEST_BASIC>
-3.664544441371746

> <JCHEM_POLAR_SURFACE_AREA>
258.91999999999996

> <JCHEM_REFRACTIVITY>
85.38719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.86e+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

$$$$