879
  Mrv1909 11061917492D          

 17 18  0  0  1  0            999 V2000
    2.6665   -1.4952    0.0000 S   0  3  2  0  0  0  0  0  0  0  0  0
    4.5080    2.2494    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465   -0.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409   -2.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.5993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.0743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4115   -0.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916   -1.4952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9764   -2.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816   -2.1626    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  2  0  0  0  0
  9  6  1  1  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  1  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  6  0  0  0
M  CHG  2   1   1  17  -1
M  END
> <DATABASE_ID>
DBMET02868

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=O)N(C=C1F)[C@@H]1C[S@@+]([O-])[C@H](CO)O1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10FN3O4S/c9-4-1-12(8(14)11-7(4)10)5-3-17(15)6(2-13)16-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+,17+/m0/s1

> <INCHI_KEY>
DMOMZPWPIDCLMB-WYDPKHCQSA-N

> <FORMULA>
C8H10FN3O4S

> <MOLECULAR_WEIGHT>
263.24

> <EXACT_MASS>
263.037605151

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
22.29524833907971

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,5S)-5-(4-amino-5-fluoro-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)-1,3-oxathiolan-3-ium-3-olate

> <ALOGPS_LOGP>
-1.24

> <JCHEM_LOGP>
-2.2708213906666663

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.68184151471832

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.010262300307126

> <JCHEM_PKA_STRONGEST_BASIC>
1.4213889745737496

> <JCHEM_POLAR_SURFACE_AREA>
105.22

> <JCHEM_REFRACTIVITY>
56.325500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-1,3-oxathiolan-3-ium-3-olate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02868

> <NAME>
Emtricitabine 3'-sulfoxide (M-III)

> <UNII>
TC80ZFJ2NZ

$$$$