Mrv1652310201622472D          

 51 56  0  0  1  0            999 V2000
    4.6705   -5.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8455   -5.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8455   -6.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8455   -5.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205   -5.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6080   -5.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205   -4.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7830   -5.2409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   -5.9554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9836   -6.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3192   -7.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3192   -8.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9836   -8.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   -9.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859   -9.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2346   -9.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490   -9.1480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7695   -9.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339   -8.4806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6055   -7.6736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339   -6.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876   -6.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490   -6.1992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5621   -5.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2266   -4.8935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4061   -4.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2346   -5.7867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859   -5.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6722   -4.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   -4.1790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2266   -3.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   -2.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4016   -3.4645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834   -4.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -3.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5825   -4.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2969   -3.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2969   -3.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5825   -2.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -3.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834   -2.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5825   -1.8145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2544   -8.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900   -7.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7394   -9.0618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598   -8.9755    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736   -8.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6461   -9.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3803   -8.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1340   -9.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0478   -8.4044    0.0000 C   0  0  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  END
> <DATABASE_ID>
DB11779

> <DATABASE_NAME>
drugbank

> <SMILES>
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)NS(=O)(=O)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C35H46FN5O9S/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,(H,37,45)(H,38,42)(H,39,44)/b11-7-/t22-,23-,27+,28+,35-/m1/s1

> <INCHI_KEY>
ZVTDLPBHTSMEJZ-JSZLBQEHSA-N

> <FORMULA>
C35H46FN5O9S

> <MOLECULAR_WEIGHT>
731.84

> <EXACT_MASS>
731.300027418

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
74.8238101446282

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
2.5503676463333314

> <ALOGPS_LOGS>
-4.25

> <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>
180.52

> <JCHEM_REFRACTIVITY>
181.89629999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,6S,7Z,14S,18R)-14-[(tert-butoxycarbonyl)amino]-4-(cyclopropanesulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.0^{4,6}]nonadec-7-en-18-yl 4-fluoro-1,3-dihydroisoindole-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11779

> <SECONDARY_ACCESSION_NUMBERS>
DB06038

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Danoprevir

> <SYNONYMS>
Danoprevir

> <SALTS>
Danoprevir sodium

$$$$