Mrv1909 10212216072D          

 16 17  0  0  0  0            999 V2000
   -0.6077    3.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196    0.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6547    1.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077    4.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2901    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    4.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    4.7651    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.5901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -0.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7511    3.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9896    1.8052    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
 15  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  3  1  0  0  0  0
 16  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12753

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)

> <INCHI_KEY>
XQSPYNMVSIKCOC-UHFFFAOYSA-N

> <FORMULA>
C8H10FN3O3S

> <MOLECULAR_WEIGHT>
247.24

> <EXACT_MASS>
247.042690531

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.02641444104372587

> <JCHEM_AVERAGE_POLARIZABILITY>
21.90116099750714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-fluoro-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-4-imino-1,4-dihydropyrimidin-2-ol

> <ALOGPS_LOGP>
-0.30

> <JCHEM_LOGP>
0.08247278233333338

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.29466177857758

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.472442868902741

> <JCHEM_PKA_STRONGEST_BASIC>
0.560362041719956

> <JCHEM_POLAR_SURFACE_AREA>
89.14000000000001

> <JCHEM_REFRACTIVITY>
66.77990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12753

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Racivir

> <SYNONYMS>
(+/-)-Emtricitabine; Emtricitabine, (+/-)-; RCV

$$$$