Mrv0541 06151311252D          

 26 27  0  0  1  0            999 V2000
    4.5204    4.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358    3.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    2.9390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796    2.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6081    1.8771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665    3.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381    4.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227    4.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1830    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526    0.7754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323    0.1080    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9998    0.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3351   -0.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172   -0.5595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4817   -1.3131    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461   -2.0668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2354   -1.6487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2720   -0.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7376    3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095    4.1848    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1195    4.1848    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  9  6  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00858

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)C1(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C9H13F2N3O10P2/c10-9(11)6(15)4(3-22-26(20,21)24-25(17,18)19)23-7(9)14-2-1-5(12)13-8(14)16/h1-2,4,6-7,15H,3H2,(H,20,21)(H2,12,13,16)(H2,17,18,19)/t4-,6-,7-/m1/s1

> <INCHI_KEY>
FRQISCZGNNXEMD-QPPQHZFASA-N

> <FORMULA>
C9H13F2N3O10P2

> <MOLECULAR_WEIGHT>
423.158

> <EXACT_MASS>
423.004423085

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.429252758583935

> <JCHEM_AVERAGE_POLARIZABILITY>
30.776424869012672

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
-2.1629454373848693

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.093384579366551

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.742211366810498

> <JCHEM_PKA_STRONGEST_BASIC>
3.959764004101559

> <JCHEM_POLAR_SURFACE_AREA>
201.44

> <JCHEM_REFRACTIVITY>
74.9961

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00858

> <NAME>
Gemcitabine diphosphate

> <UNII>
6FIZ684IIK

$$$$