544
  Mrv1909 01232318022D          

 37 39  0  0  0  0            999 V2000
    1.3803   -0.2344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096   -0.2344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948    1.0031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241    0.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948    0.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241    1.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096    1.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096    2.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2387    1.4158    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096   -1.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1824   -1.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1102   -1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990   -1.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354   -0.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383   -2.5385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5394   -2.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3043   -0.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5671   -0.1749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3762   -0.0127    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.6403    0.7686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9209   -0.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1119   -0.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7299   -0.4703    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.9941    0.3111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2747   -1.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4658   -1.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0106   -1.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2017   -2.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5554   -2.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2913   -3.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4824   -3.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9376   -2.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3644   -2.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285   -1.5473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8361   -3.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2183   -4.2162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6569   -1.4140    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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 32  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 28 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03592

> <DATABASE_NAME>
drugbank

> <SMILES>
OCC1C(O)C(O)CC(O)C1OP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1O)N1C=C(F)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H25FN2O16P2/c17-6-2-19(16(27)18-14(6)26)15-12(25)11(24)9(33-15)4-32-36(28,29)35-37(30,31)34-13-5(3-20)10(23)7(21)1-8(13)22/h2,5,7-13,15,20-25H,1,3-4H2,(H,28,29)(H,30,31)(H,18,26,27)

> <INCHI_KEY>
OKNFDCPPLZCZQV-UHFFFAOYSA-N

> <FORMULA>
C16H25FN2O16P2

> <MOLECULAR_WEIGHT>
582.32

> <EXACT_MASS>
582.066334892

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.07764377244882

> <JCHEM_AVERAGE_POLARIZABILITY>
46.62105571210934

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <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({[3,4,6-trihydroxy-2-(hydroxymethyl)cyclohexyl]oxy})phosphoryl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-1.24

> <JCHEM_LOGP>
-4.962322147000001

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2588756474223564

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8439050903696717

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1907410403571874

> <JCHEM_POLAR_SURFACE_AREA>
282.30999999999995

> <JCHEM_REFRACTIVITY>
110.30039999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e+01 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>
DBMET03592

> <NAME>
5-FUDP-hexose

$$$$