Mrv1572003311602402D          

 54 59  0  0  0  0            999 V2000
    5.7366    3.5773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7238   -3.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    0.6768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5967   -0.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0405    0.6768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0277   -0.6768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3315    3.5773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3186   -3.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009   -2.3011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    2.2495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7772   -1.8885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7900    1.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3315    1.9273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3058   -1.9273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5451    3.3325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5323   -3.3325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2872   -2.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3002    2.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0405    3.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0277   -3.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0405    2.3398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0277   -2.3398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0553    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0295   -4.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3315    4.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3186   -4.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009   -1.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    1.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5451    4.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5323   -4.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7366    1.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7367   -1.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2872   -1.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3002    1.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7919   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8048    1.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3315    1.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3058   -1.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3480   -0.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609    0.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7919   -0.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8048    0.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829   -1.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1086    1.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4457    2.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7366    1.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4457   -2.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7367   -1.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829    0.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699   -0.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3480   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609    1.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354   -0.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5967    0.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 20  2  0  0  0  0
  3 37  1  0  0  0  0
  3 53  1  0  0  0  0
  4 38  1  0  0  0  0
  4 54  1  0  0  0  0
  5 37  2  0  0  0  0
  6 38  2  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  7 25  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  8 26  1  0  0  0  0
  9 17  1  0  0  0  0
  9 27  1  0  0  0  0
 10 18  1  0  0  0  0
 10 28  1  0  0  0  0
 11 17  2  0  0  0  0
 11 33  1  0  0  0  0
 12 18  2  0  0  0  0
 12 34  1  0  0  0  0
 13 21  1  0  0  0  0
 13 37  1  0  0  0  0
 14 22  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  6  0  0  0
 15 23  1  0  0  0  0
 16 17  1  6  0  0  0
 16 24  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 31  1  6  0  0  0
 22 32  1  6  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 33  2  0  0  0  0
 27 35  1  0  0  0  0
 28 34  2  0  0  0  0
 28 36  1  0  0  0  0
 31 45  1  0  0  0  0
 31 46  1  0  0  0  0
 32 47  1  0  0  0  0
 32 48  1  0  0  0  0
 35 41  2  0  0  0  0
 35 43  1  0  0  0  0
 36 42  2  0  0  0  0
 36 44  1  0  0  0  0
 39 40  1  0  0  0  0
 39 49  2  0  0  0  0
 39 51  1  0  0  0  0
 40 50  2  0  0  0  0
 40 52  1  0  0  0  0
 41 49  1  0  0  0  0
 42 50  1  0  0  0  0
 43 51  2  0  0  0  0
 44 52  2  0  0  0  0
M  END
> <DATABASE_ID>
DB09102

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC=C(N1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CN=C(N1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1

> <INCHI_KEY>
FKRSSPOQAMALKA-CUPIEXAXSA-N

> <FORMULA>
C40H50N8O6

> <MOLECULAR_WEIGHT>
738.89

> <EXACT_MASS>
738.385331362

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
83.9132055026325

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl N-[(2S)-1-[(2S)-2-[5-(4'-{2-[(2S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl}-[1,1'-biphenyl]-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
4.176941445333331

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.748141957089537

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.152754669879204

> <JCHEM_PKA_STRONGEST_BASIC>
6.085201599534886

> <JCHEM_POLAR_SURFACE_AREA>
174.64

> <JCHEM_REFRACTIVITY>
201.81879999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl N-[(2S)-1-[(2S)-2-[4-(4'-{2-[(2S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-imidazol-4-yl}-[1,1'-biphenyl]-4-yl)-3H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09102

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Daclatasvir

> <SYNONYMS>
BMS-790052; Daclatasvir

> <PRODUCTS>
Daclatasvir; Daklinza

> <SALTS>
Daclatasvir dihydrochloride

$$$$