Mrv1572010151514502D          

 35 38  0  0  0  0            999 V2000
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   -2.8878    1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1865    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439    1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1865    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412    1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4027   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4027   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8053    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8053    1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2492    1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2492    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9918    2.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891    2.2690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2904    1.8564    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9918    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7030    1.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779    1.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6881   -1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1172   -1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4027   -2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  2  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  2  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09183

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(C=C(C=C1C1=CC2=CC=C(NS(C)(=O)=O)C=C2C=C1)N1C=CC(=O)NC1=O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C26H27N3O5S/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)

> <INCHI_KEY>
NBRBXGKOEOGLOI-UHFFFAOYSA-N

> <FORMULA>
C26H27N3O5S

> <MOLECULAR_WEIGHT>
493.58

> <EXACT_MASS>
493.167142155

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
53.18662768621272

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{6-[3-tert-butyl-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl}methanesulfonamide

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
3.423569820333332

> <ALOGPS_LOGS>
-5.79

> <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>
104.81

> <JCHEM_REFRACTIVITY>
134.04229999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.99e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{6-[3-tert-butyl-5-(2,4-dioxo-3H-pyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl}methanesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09183

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dasabuvir

> <SYNONYMS>
 Sodium 3-(3-tert-butyl-4-methoxy-5-{6­ [(methylsulfonyl)amino]naphthalene-2-yl}phenyl)-2,6-dioxo-3,6-dihydro-2H-pyrimidin-1-ide hydrate (1:1:1); Dasabuvir; N-{6-[3-tert-butyl-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-methoxyphenyl]naphthalen-2-yl}methanesulfonamide

> <PRODUCTS>
Exviera; Holkira Pak; Viekira Pak; Viekira XR

> <SALTS>
Dasabuvir sodium; Dasabuvir sodium monohydrate

$$$$