Mrv1718006121815562D          

 37 38  0  0  0  0            999 V2000
   -3.9849    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829    0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269   -2.6812    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1269   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -3.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    3.0937    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5151   -2.5684    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.5497   -1.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 21  1  0  0  0  0
  3  2  1  0  0  0  0
  3 18  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  6  5  1  0  0  0  0
  6 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8  7  1  0  0  0  0
  9 17  2  0  0  0  0
 10  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 32  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  8  2  0  0  0  0
 20 19  1  0  0  0  0
 20 18  1  0  0  0  0
 22  2  1  0  0  0  0
 23 16  2  0  0  0  0
 23 24  1  0  0  0  0
 24 12  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 25  1  0  0  0  0
 30 31  2  0  0  0  0
 31  6  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
M  CHG  2  25  -1  36   1
M  END
> <DATABASE_ID>
DBSALT002711

> <DATABASE_NAME>
drugbank

> <SMILES>
O.[Na+].COC1=C(C=C(C=C1C(C)(C)C)N1C=CC(=O)[N-]C1=O)C1=CC2=C(C=C1)C=C(NS(C)(=O)=O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C26H27N3O5S.Na.H2O/c1-26(2,3)22-15-20(29-11-10-23(30)27-25(29)31)14-21(24(22)34-4)18-7-6-17-13-19(28-35(5,32)33)9-8-16(17)12-18;;/h6-15,28H,1-5H3,(H,27,30,31);;1H2/q;+1;/p-1

> <INCHI_KEY>
SJHKKWUESHNTBB-UHFFFAOYSA-M

> <FORMULA>
C26H28N3NaO6S

> <MOLECULAR_WEIGHT>
533.57

> <EXACT_MASS>
533.15965109

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
52.82013971740918

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 3-[3-tert-butyl-5-(6-methanesulfonamidonaphthalen-2-yl)-4-methoxyphenyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-ide hydrate

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
3.423569820333332

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.785210072487475

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.086756190176981

> <JCHEM_PKA_STRONGEST_BASIC>
-4.829248332050629

> <JCHEM_POLAR_SURFACE_AREA>
102.00999999999999

> <JCHEM_REFRACTIVITY>
133.24229999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 3-[3-tert-butyl-5-(6-methanesulfonamidonaphthalen-2-yl)-4-methoxyphenyl]-2,6-dioxo-1H-pyrimidin-1-ide hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002711

> <NAME>
Dasabuvir sodium monohydrate

> <DRUG_DRUGBANK_ID>
DB09183

> <DRUG_NAME>
Dasabuvir

> <CAS_NUMBER>
1456607-55-8

> <UNII>
OG6D40M62L

$$$$