Mrv1909 02012019562D          

 17 18  0  0  0  0            999 V2000
    0.8998   -1.1697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8998    0.2937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145   -0.6398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5073   -1.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698    0.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8734   -1.1697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4941   -1.9546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1698    1.5206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311    0.2728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746    1.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6577   -0.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7256   -2.7005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866    1.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2653    1.9758    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2653   -1.4761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866    2.7005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
  7  8  1  0  0  0  0
 11 14  1  0  0  0  0
  8 13  1  6  0  0  0
M  END
> <DATABASE_ID>
DB12957

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12FN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)/t5-,6+,7+/m0/s1

> <INCHI_KEY>
IDYKCXHJJGMAEV-RRKCRQDMSA-N

> <FORMULA>
C9H12FN3O4

> <MOLECULAR_WEIGHT>
245.2077

> <EXACT_MASS>
245.081184092

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.921338959613649e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
21.72951925585943

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.56

> <JCHEM_LOGP>
-1.697436311333333

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.78750041245096

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.894892536705333

> <JCHEM_PKA_STRONGEST_BASIC>
1.7828271207630626

> <JCHEM_POLAR_SURFACE_AREA>
108.38

> <JCHEM_REFRACTIVITY>
53.237

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3aS,4R,10aS)-2-amino-5,10,10-trihydroxy-6-imino-1H,3aH,4H,8H,9H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12957

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
5-fluoro-2'-deoxycytidine

> <SYNONYMS>
5-fluoro-2-deoxycytidine; 5-fluoro-2'-deoxycytidine; 5-fluorodeoxycytidine; FCdR; FDCYD

$$$$