Mrv1652306031609412D          

 17 18  0  0  0  0            999 V2000
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    4.7652    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -0.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  9  4  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  1  1  0  0  0  0
 12  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13  2  1  0  0  0  0
 14  8  1  0  0  0  0
 16  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  3  1  0  0  0  0
 17  6  1  0  0  0  0
 17 15  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045787

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(CS1=O)N1C=C(F)C(=N)N=C1O

> <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)

> <INCHI_KEY>
DMOMZPWPIDCLMB-UHFFFAOYSA-N

> <FORMULA>
C8H10FN3O4S

> <MOLECULAR_WEIGHT>
263.24

> <EXACT_MASS>
263.037605151

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
22.754082913636033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(5-fluoro-2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-2-(hydroxymethyl)-1,3lambda4-oxathiolan-3-one

> <ALOGPS_LOGP>
-1.14

> <JCHEM_LOGP>
-1.292683930333333

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.010306694542269

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.203647214922376

> <JCHEM_PKA_STRONGEST_BASIC>
-0.15161820465470333

> <JCHEM_POLAR_SURFACE_AREA>
106.21000000000002

> <JCHEM_REFRACTIVITY>
67.73800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(5-fluoro-2-hydroxy-4-iminopyrimidin-1-yl)-2-(hydroxymethyl)-1,3lambda4-oxathiolan-3-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Emtricitabine S-Oxide (Mixture of Diastereomers)

> <CAS>
152128-77-3

$$$$