Mrv0541 02231219012D          

 21 22  0  0  1  0            999 V2000
    0.7115   -1.0332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4532    0.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0379   -0.5412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693   -1.8090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1761    0.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418    0.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6206   -1.0218    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3557   -1.8090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9537   -2.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1761    1.7863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8914    0.5450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418    1.7863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4040   -0.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8364   -2.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4532    2.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5819    0.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4532    3.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4069    0.0340    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2319    0.0340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145   -0.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4069    0.8591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
  7  8  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03829

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)C1=CNC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1

> <INCHI_KEY>
MOBMOJGXNHLLIR-GBNDHIKLSA-N

> <FORMULA>
C9H13N2O9P

> <MOLECULAR_WEIGHT>
324.1813

> <EXACT_MASS>
324.035866536

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9388699979034405

> <JCHEM_AVERAGE_POLARIZABILITY>
26.315367273298467

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5S)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-3.2237138943333337

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.253241023189858

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2291145458274324

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6489408851340364

> <JCHEM_POLAR_SURFACE_AREA>
174.64999999999998

> <JCHEM_REFRACTIVITY>
63.3139

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03829

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02677

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pseudouridine-5'-Monophosphate

$$$$