Mrv1909 01062006192D          

 22 23  0  0  0  0            999 V2000
    1.6761   -2.7030    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1408   -0.6699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238   -2.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1912   -2.0356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9023    0.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1610   -3.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3435   -2.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088   -3.1878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6697    1.8773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264    0.6399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    1.8773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264    3.1147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9389   -1.4545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1140   -1.4545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1938   -0.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264   -0.1850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3708   -2.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2409    1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2409    1.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264    2.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553    2.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
 13  3  1  1  0  0  0
  4 17  1  0  0  0  0
  5 19  2  0  0  0  0
  9 22  2  0  0  0  0
 16 10  1  6  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  6  0  0  0
 15 16  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04603

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=O)N(C=C1C=O)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N3O8P/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(21-8)4-20-22(17,18)19/h2-3,6-8,15H,1,4H2,(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1

> <INCHI_KEY>
HDFNXAHZEYLDBJ-XLPZGREQSA-N

> <FORMULA>
C10H14N3O8P

> <MOLECULAR_WEIGHT>
335.2072

> <EXACT_MASS>
335.051850951

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9348384346871877

> <JCHEM_AVERAGE_POLARIZABILITY>
28.390476799542178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-2.616478037041368

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.2589593850831005

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.157836430409083

> <JCHEM_PKA_STRONGEST_BASIC>
3.1418915247198043

> <JCHEM_POLAR_SURFACE_AREA>
171.98

> <JCHEM_REFRACTIVITY>
69.05590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,5R)-5-(4-amino-5-formyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04603

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Formyl-2'-deoxy-cytidine-5'-monophosphate

$$$$