Mrv1902 02281916482D          

 28 29  0  0  0  0            999 V2000
    0.7145   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.8562    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.4437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.8562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4151   -2.7232    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
 16  3  1  0  0  0  0
 16  1  1  0  0  0  0
  4 10  1  0  0  0  0
 10  2  2  0  0  0  0
 11  1  2  0  0  0  0
  2  1  1  0  0  0  0
  2 12  1  0  0  0  0
 11  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15  9  1  0  0  0  0
  5  3  2  0  0  0  0
  3  4  1  0  0  0  0
  6  4  2  0  0  0  0
  5  8  1  0  0  0  0
  8  7  2  0  0  0  0
  7  6  1  0  0  0  0
  9 14  2  0  0  0  0
 12 13  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 21 23  1  0  0  0  0
 21 24  1  6  0  0  0
 23 25  1  0  0  0  0
  8 26  1  0  0  0  0
  7 27  1  0  0  0  0
M  CHG  2  15  -1  28   1
M  END
> <DATABASE_ID>
DBSALT002842

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)[N-]C(=O)C3=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N4O6.Na/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15;/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27);/q;+1/p-1/t11-,12+,14-;/m0./s1

> <INCHI_KEY>
YXJHJCDOUFKMBG-BMZHGHOISA-M

> <FORMULA>
C17H19N4NaO6

> <MOLECULAR_WEIGHT>
398.351

> <EXACT_MASS>
398.12022863

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.0159607930992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 7,8-dimethyl-2,4-dioxo-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2H,3H,4H,10H-benzo[g]pteridin-3-ide

> <ALOGPS_LOGP>
-1.37

> <JCHEM_LOGP>
-0.9165402600000004

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.852833299642146

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.969945805534913

> <JCHEM_PKA_STRONGEST_BASIC>
-0.19457469506285452

> <JCHEM_POLAR_SURFACE_AREA>
152.25

> <JCHEM_REFRACTIVITY>
95.46840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1S)-3-amino-1-{[(1S,2R)-1-{[(1S)-3-amino-1-{[(3S,6S,9S,12S,15R,18R,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl]carbamoyl}-2-hydroxypropyl]carbamoyl}propyl]-6-methyloctanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002842

> <NAME>
Riboflavin sodium

> <DRUG_DRUGBANK_ID>
DB00140

> <DRUG_NAME>
Riboflavin

> <CAS_NUMBER>
7681-29-0

> <UNII>
04SRR95RP8

$$$$