Mrv1572004221607022D          

 22 23  0  0  1  0            999 V2000
   -3.0401    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1895   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8841   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    2.0602    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3455   -0.1418    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6744   -1.6491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -1.0679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3014    2.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -0.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257    2.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187    2.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    1.4652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5496    1.1497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  1  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  5 10  1  1  0  0  0
 11  3  1  0  0  0  0
 12  7  2  0  0  0  0
 13  7  1  0  0  0  0
 13  9  2  0  0  0  0
 14  1  1  0  0  0  0
  8 14  1  1  0  0  0
 14  9  1  0  0  0  0
 15  2  1  0  0  0  0
  6 16  1  1  0  0  0
 17  9  1  0  0  0  0
 18  4  1  0  0  0  0
 18  8  1  0  0  0  0
  4 19  1  6  0  0  0
  5 20  1  6  0  0  0
  6 21  1  1  0  0  0
  8 22  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM020800

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(N2C=C(I)C(=N)N=C2O)[C@@]([H])(F)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11FIN3O4/c10-5-6(16)4(2-15)18-8(5)14-1-3(11)7(12)13-9(14)17/h1,4-6,8,15-16H,2H2,(H2,12,13,17)/t4-,5+,6-,8-/m1/s1

> <INCHI_KEY>
GIMSJJHKKXRFGV-BYPJNBLXSA-N

> <FORMULA>
C9H11FIN3O4

> <MOLECULAR_WEIGHT>
371.107

> <EXACT_MASS>
370.97783

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
27.032646627692436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-5-iodo-1,4-dihydropyrimidin-2-ol

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
0.05739740200000004

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.720681337163558

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.218493005668007

> <JCHEM_PKA_STRONGEST_BASIC>
0.8937401429224925

> <JCHEM_POLAR_SURFACE_AREA>
109.37000000000002

> <JCHEM_REFRACTIVITY>
77.6142

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
FIAC

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fiacitabine

> <CAS>
69123-90-6

$$$$