Mrv1902 01291917372D          

 55 58  0  0  0  0            999 V2000
   -8.0681    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3535    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3535    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6390    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9246    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9246    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6390    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6390    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2101    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4956    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7812    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7812   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0667    0.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0667    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3522   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6378    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088    0.4124    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.2036   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6213    1.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5055    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200    0.4124    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.8076   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6326    1.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9345    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1172    0.3355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6692   -0.2775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2567   -0.9920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5922   -1.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497   -0.8205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8366   -1.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4897   -0.1913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0417   -0.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7954   -0.4688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7091    0.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9022    0.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6470    1.3077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1993    1.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0061    1.7493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2612    0.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0681    0.7931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2101   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4956   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4956   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7812   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2101   -2.4749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9246   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6390   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9246   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6390   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258    3.5937    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.7026    3.5160    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  1  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  6  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  6  0  0  0
 30 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
  9 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 45 52  1  0  0  0  0
 52 53  2  0  0  0  0
  4 53  1  0  0  0  0
M  CHG  2  54   1  55   1
M  END
> <DATABASE_ID>
DBSALT000903

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC3=C1N=CN=C3N)C1=NC(=O)NC(=O)C1=N2

> <INCHI_IDENTIFIER>
InChI=1S/C27H33N9O15P2.2Na/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36;;/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43);;/q;2*+1/t14-,15+,16+,19-,20+,21+,26+;;/m0../s1

> <INCHI_KEY>
XLRHXNIVIZZOON-WFUPGROFSA-N

> <FORMULA>
C27H33N9Na2O15P2

> <MOLECULAR_WEIGHT>
831.535

> <EXACT_MASS>
831.13557679

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
70.62421790133357

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[(2R,3S,4S)-5-{7,8-dimethyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-4.775895438276617

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.2830152517240276

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8542542653025382

> <JCHEM_PKA_STRONGEST_BASIC>
4.892850601394183

> <JCHEM_POLAR_SURFACE_AREA>
356.4199999999999

> <JCHEM_REFRACTIVITY>
177.4308

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lauric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000903

> <NAME>
Flavin adenine dinucleotide disodium

> <DRUG_DRUGBANK_ID>
DB03147

> <DRUG_NAME>
Flavin adenine dinucleotide

> <CAS_NUMBER>
84366-81-4

> <UNII>
67U7UHJ04C

$$$$