544
  Mrv1909 01192323302D          

 26 27  0  0  0  0            999 V2000
    1.3816   -0.2344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106   -0.2344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960    1.0030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250    0.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960    0.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250    1.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106    1.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106    2.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395    1.4156    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106   -1.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1835   -1.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110   -1.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4998   -1.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363   -0.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7393   -2.5382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5403   -2.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3050   -0.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5678   -0.1749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3767   -0.0129    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.6408    0.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9214   -0.6323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1125   -0.7943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7302   -0.4704    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.9944    0.3111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2750   -1.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4662   -1.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 16  1  0  0  0  0
 11 15  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 20  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03589

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1C(O)C(OC1COP(O)(=O)OP(O)(O)=O)N1C=C(F)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13FN2O12P2/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(23-8)2-22-26(20,21)24-25(17,18)19/h1,4-6,8,13-14H,2H2,(H,20,21)(H,11,15,16)(H2,17,18,19)

> <INCHI_KEY>
FOZCNVFQOJRHFF-UHFFFAOYSA-N

> <FORMULA>
C9H13FN2O12P2

> <MOLECULAR_WEIGHT>
422.151

> <EXACT_MASS>
421.992776026

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.5338887173460645

> <JCHEM_AVERAGE_POLARIZABILITY>
31.184759898924398

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[5-(5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
-2.761163741999999

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.210392564724222

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7717427176770622

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6645444413688426

> <JCHEM_POLAR_SURFACE_AREA>
212.38999999999996

> <JCHEM_REFRACTIVITY>
74.5143

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.33e+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>
DBMET03589

> <NAME>
5-fluorouridine diphosphate (5-FUDP)

$$$$