Mrv1572004191602012D          

 35 36  0  0  1  0            999 V2000
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 18  9  1  0  0  0  0
 18 13  2  0  0  0  0
 19 15  2  0  0  0  0
 19 17  1  0  0  0  0
 20 16  2  0  0  0  0
 20 17  1  0  0  0  0
 21  5  1  0  0  0  0
 21 10  1  0  0  0  0
 21 15  1  0  0  0  0
 11 22  1  6  0  0  0
 12 23  1  6  0  0  0
 14 24  1  1  0  0  0
 25 16  1  0  0  0  0
 26 17  2  0  0  0  0
 30  6  1  0  0  0  0
 31 27  1  0  0  0  0
 31 28  1  0  0  0  0
 31 29  2  0  0  0  0
 31 30  1  0  0  0  0
 11 33  1  6  0  0  0
 12 34  1  6  0  0  0
 14 35  1  1  0  0  0
M  CHG  2  25  -1  32   1
M  END
> <DATABASE_ID>
DBSALT001766

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@@]([H])(O)CN1C2=C(C=C(C)C(C)=C2)N=C2C([O-])=NC(=O)N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N4O9P.Na/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29;/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29);/q;+1/p-1/t11-,12+,14-;/m0./s1

> <INCHI_KEY>
OHSHFZJLPYLRIP-BMZHGHOISA-M

> <FORMULA>
C17H20N4NaO9P

> <MOLECULAR_WEIGHT>
478.33

> <EXACT_MASS>
478.08655952

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.76088728870302

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 7,8-dimethyl-2-oxo-10-[(2S,3S,4R)-2,3,4-trihydroxy-5-(phosphonooxy)pentyl]-2H,10H-benzo[g]pteridin-4-olate

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-0.6726054870000003

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.44986582267859

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.491740678863418

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6683479398336507

> <JCHEM_POLAR_SURFACE_AREA>
207.89999999999998

> <JCHEM_REFRACTIVITY>
118.01330000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 7,8-dimethyl-2-oxo-10-[(2S,3S,4R)-2,3,4-trihydroxy-5-(phosphonooxy)pentyl]benzo[g]pteridin-4-olate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001766

> <NAME>
Riboflavin 5'-phosphate sodium anhydrous

> <DRUG_DRUGBANK_ID>
DB03247

> <DRUG_NAME>
Flavin mononucleotide

> <CAS_NUMBER>
130-40-5

> <UNII>
957E53WV42

$$$$