Mrv1652301121721412D          

 52 56  0  0  1  0            999 V2000
    4.6833    0.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583    0.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583   -0.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583    1.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333    0.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6208    0.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333    1.7086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958    0.9941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833    0.2796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9964   -0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3319   -1.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3319   -1.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9964   -2.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833   -3.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5987   -3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218   -3.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363   -2.9130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7568   -2.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4212   -2.2456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5927   -1.4386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4212   -0.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749   -0.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363    0.0358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5494    0.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138    1.3415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3933    1.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218    0.4483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5987    0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849    1.3550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6263    2.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138    2.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6263    3.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888    2.7705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807    2.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5952    1.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3097    2.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3097    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5952    3.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961    3.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5952    4.4205    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2417   -2.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5772   -1.4056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266   -2.8268    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -3.5471   -2.7405    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4609   -1.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6333   -3.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3676   -2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212   -2.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0350   -2.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0404    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  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  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  1  6  0  0  0
 18 19  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  6  0  0  0
 27 28  1  0  0  0  0
  9 28  1  0  0  0  0
 28 29  2  0  0  0  0
 25 30  1  1  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
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 33 41  1  0  0  0  0
 39 42  1  0  0  0  0
 19 43  1  6  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 49 51  1  0  0  0  0
M  CHG  2  45  -1  52   1
M  END
> <DATABASE_ID>
DBSALT002071

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CC(C)(C)OC(=O)N[C@H]1CCCCC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C1=O)OC(=O)N1CC2=CC=CC(F)=C2C1)C(=O)[N-]S(=O)(=O)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C35H46FN5O9S.Na/c1-34(2,3)50-32(45)37-27-13-8-6-4-5-7-11-22-17-35(22,31(44)39-51(47,48)24-14-15-24)38-29(42)28-16-23(19-41(28)30(27)43)49-33(46)40-18-21-10-9-12-26(36)25(21)20-40;/h7,9-12,22-24,27-28H,4-6,8,13-20H2,1-3H3,(H3,37,38,39,42,44,45);/q;+1/p-1/b11-7-;/t22-,23-,27+,28+,35-;/m1./s1

> <INCHI_KEY>
GXYYUDQAGCVAGJ-HHGSPMIASA-M

> <FORMULA>
C35H45FN5NaO9S

> <MOLECULAR_WEIGHT>
753.82

> <EXACT_MASS>
753.28197167

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
74.43215133730845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium [(1S,4R,6S,7Z,14S,18R)-14-{[(tert-butoxy)carbonyl]amino}-18-(4-fluoro-2,3-dihydro-1H-isoindole-2-carbonyloxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.0^{4,6}]nonadec-7-ene-4-carbonyl](cyclopropanesulfonyl)azanide

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.5503676463333314

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.59878123743246

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.769344157926373

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4906408008139542

> <JCHEM_POLAR_SURFACE_AREA>
177.72

> <JCHEM_REFRACTIVITY>
181.09629999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium (1S,4R,6S,7Z,14S,18R)-14-[(tert-butoxycarbonyl)amino]-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.0^{4,6}]nonadec-7-ene-4-carbonyl(cyclopropanesulfonyl)azanide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002071

> <NAME>
Danoprevir sodium

> <DRUG_DRUGBANK_ID>
DB11779

> <DRUG_NAME>
Danoprevir

> <CAS_NUMBER>
916826-48-7

> <UNII>
217RJI972K

$$$$