544
  Mrv1909 01192322082D          

 29 30  0  0  0  0            999 V2000
    2.2796   -0.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9939    0.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938   -1.1715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795    0.0656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083   -0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083    0.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4229    0.4778    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9939    1.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5652   -1.1716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9939   -1.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9601   -1.4899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6771   -2.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3598   -2.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3955   -2.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577   -3.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4582   -1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6184   -0.9317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5676    0.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1756   -0.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4292   -1.3397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4985   -0.5178    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.9627   -0.3695    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.8455    0.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7282   -0.6761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0800   -1.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2965    0.0095    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.0097    0.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1095   -0.1286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5832   -0.7635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  2  4  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  9  2  0  0  0  0
  3 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 15  1  0  0  0  0
 17 21  1  0  0  0  0
 21 18  2  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03588

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1CC(OC1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C=C(F)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14FN2O14P3/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,5-7,13H,1,3H2,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)

> <INCHI_KEY>
YQOCUTDPKPPQGA-UHFFFAOYSA-N

> <FORMULA>
C9H14FN2O14P3

> <MOLECULAR_WEIGHT>
486.131

> <EXACT_MASS>
485.964192296

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.534314243549904

> <JCHEM_AVERAGE_POLARIZABILITY>
35.33310551358259

> <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-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-2.2823241579999998

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.5314801560043874

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8952827482707649

> <JCHEM_PKA_STRONGEST_BASIC>
-3.240345225617538

> <JCHEM_POLAR_SURFACE_AREA>
238.68999999999997

> <JCHEM_REFRACTIVITY>
83.87649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.07e+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>
DBMET03588

> <NAME>
5-fluorodeoxyuridine triphosphate (5-FdUTP)

$$$$