Mrv1909 01312021522D          

 18 19  0  0  0  0            999 V2000
    0.6732    0.2038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6476   -1.2343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0295    1.4498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401    0.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656    0.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3614   -2.0082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3656    1.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0095   -0.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6732    1.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4267   -2.0082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7027   -1.2357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7750    0.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8328   -2.6853    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1004    1.8865    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.6732    2.6853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018   -2.6826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4875   -0.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004   -1.5333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  4  2  0  0  0  0
  6 13  1  1  0  0  0
 14  7  1  0  0  0  0
 15  9  1  0  0  0  0
 10 16  1  6  0  0  0
 11 17  1  1  0  0  0
 18 17  1  0  0  0  0
  3  9  2  0  0  0  0
 11 10  1  0  0  0  0
  2  1  1  1  0  0  0
M  END
> <DATABASE_ID>
DB12901

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=O)N(C=C1I)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F

> <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>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9984793255596954

> <JCHEM_AVERAGE_POLARIZABILITY>
26.81932414051792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-0.9207400583333332

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.690168004598862

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.719689100799284

> <JCHEM_PKA_STRONGEST_BASIC>
2.5702182384904457

> <JCHEM_POLAR_SURFACE_AREA>
108.38000000000001

> <JCHEM_REFRACTIVITY>
66.2017

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fiacitabine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12901

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Fiacitabine

> <SYNONYMS>
FIAC; Fiacitabina; Fiacitabine; Fiacitabinum; Fluorviodoaracytidine

> <SALTS>
Fiacitabine hydrochloride

$$$$