Mrv1652312081619472D          

 36 38  0  0  0  0            999 V2000
   -1.2248   -3.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248   -2.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998   -2.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0498   -2.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248   -1.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393   -1.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393   -0.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    0.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -0.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -1.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -1.4614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -2.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    0.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    1.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331    1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475    1.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620    1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620    0.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475   -0.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331    0.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186   -0.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7765    1.4261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4910    1.0136    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2054    0.6011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035    1.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0785    0.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537    0.1886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682   -0.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827    0.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827    1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7972    1.4261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682    1.4261    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6537    1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393    1.4261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5626    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 13 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
  7 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  CHG  2  33  -1  36   1
M  END
> <DATABASE_ID>
DBSALT001487

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].COC1=C(C=C(C=C1C(C)(C)C)N1C=CC(=O)[N-]C1=O)C1=CC=C2C=C(NS(C)(=O)=O)C=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H27N3O5S.Na/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);/q;+1/p-1

> <INCHI_KEY>
XHGMJAKIIJSQMF-UHFFFAOYSA-M

> <FORMULA>
C26H26N3NaO5S

> <MOLECULAR_WEIGHT>
515.56

> <EXACT_MASS>
515.1490864

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
52.81030182821502

> <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

> <ALOGPS_LOGP>
4.51

> <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>
102.01000000000002

> <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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001487

> <NAME>
Dasabuvir sodium

> <DRUG_DRUGBANK_ID>
DB09183

> <DRUG_NAME>
Dasabuvir

> <CAS_NUMBER>
1132940-11-4

> <UNII>
R2M8F5TK9T

$$$$