1101
  Mrv1909 01192318302D          

 17 18  0  0  1  0            999 V2000
    5.9375   -0.0353    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1759   -2.9953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563   -2.7403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110   -4.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0795   -1.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5085   -1.6853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940   -0.4479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5085    0.7896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409   -2.9953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0960   -3.7799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5085   -2.5103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9210   -3.7799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4058   -4.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2229   -1.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940   -1.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2229   -0.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5085   -0.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  9  3  1  1  0  0  0
 10  4  1  1  0  0  0
  5 15  2  0  0  0  0
 11  6  1  6  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03580

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(F)C(N)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12FN3O4/c1-3-5(14)6(15)8(17-3)13-2-4(10)7(11)12-9(13)16/h2-3,5-6,8,14-15H,1H3,(H2,11,12,16)/t3-,5-,6-,8-/m1/s1

> <INCHI_KEY>
YSNABXSEHNLERR-ZIYNGMLESA-N

> <FORMULA>
C9H12FN3O4

> <MOLECULAR_WEIGHT>
245.21

> <EXACT_MASS>
245.081184041

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.0503816076127635e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
21.77899732441687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-1.11

> <JCHEM_LOGP>
-1.5511644076666666

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.086021273977448

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.587268795179906

> <JCHEM_PKA_STRONGEST_BASIC>
1.7600220536616382

> <JCHEM_POLAR_SURFACE_AREA>
108.37999999999998

> <JCHEM_REFRACTIVITY>
53.204

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03580

> <NAME>
5’-Deoxy-5-fluorocytidine (5'-DFCR)

> <UNII>
8RWB05I6ON

$$$$