544
  Mrv1909 01192321362D          

 21 22  0  0  0  0            999 V2000
    2.2841   -0.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9983    0.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9982   -1.1726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2840    0.0646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127   -0.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127    0.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    0.4768    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9983    1.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5697   -1.1727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9983   -1.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9644   -1.4910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6814   -2.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3642   -2.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999   -2.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620   -3.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4624   -1.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6226   -0.9327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5718    0.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1797   -0.9895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4334   -1.3406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5026   -0.5188    0.0000 P   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  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03585

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12FN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)

> <INCHI_KEY>
HFEKDTCAMMOLQP-UHFFFAOYSA-N

> <FORMULA>
C9H12FN2O8P

> <MOLECULAR_WEIGHT>
326.173

> <EXACT_MASS>
326.031530515

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9944357496223033

> <JCHEM_AVERAGE_POLARIZABILITY>
26.105013081097287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <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}phosphonic acid

> <ALOGPS_LOGP>
-1.28

> <JCHEM_LOGP>
-1.4387271999999998

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.252051520003299

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.23275738342837

> <JCHEM_PKA_STRONGEST_BASIC>
-3.240345012642312

> <JCHEM_POLAR_SURFACE_AREA>
145.63

> <JCHEM_REFRACTIVITY>
62.130700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.06e+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>
DBMET03585

> <NAME>
5-fluorodeoxyuridine monophosphate (5-FdUMP)

$$$$