Mrv1652310201623172D          

 57 63  0  0  1  0            999 V2000
   -1.0402    4.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939    4.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475    4.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294    5.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583    3.6506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6378    3.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1529    4.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4885    4.9855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676    4.1456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525    4.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730    4.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085    3.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8236    3.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0031    3.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432    2.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0202    1.5150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8407    1.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1762    0.6751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256    2.0962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1461    2.0100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.1739    3.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7673    4.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2036    1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5197    0.7257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9451    0.8254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0027    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8257    0.0599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1797   -0.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0602   -0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6986   -1.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5215   -1.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 17 21  1  0  0  0  0
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 27 28  1  1  0  0  0
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 52 57  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12069

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC2=NC(=CC(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](CC(=O)N3CCCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)=C2C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C43H53N5O8S/c1-6-28-25-43(28,41(52)46-57(53,54)31-16-17-31)45-39(50)36-22-30(26-48(36)40(51)33(42(2,3)4)23-38(49)47-19-11-8-12-20-47)56-37-24-34(27-13-9-7-10-14-27)44-35-21-29(55-5)15-18-32(35)37/h6-7,9-10,13-15,18,21,24,28,30-31,33,36H,1,8,11-12,16-17,19-20,22-23,25-26H2,2-5H3,(H,45,50)(H,46,52)/t28-,30-,33-,36+,43-/m1/s1

> <INCHI_KEY>
MHFMTUBUVQZIRE-WINRQGAFSA-N

> <FORMULA>
C43H53N5O8S

> <MOLECULAR_WEIGHT>
799.98

> <EXACT_MASS>
799.361484861

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
85.58579094911131

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R)-1-[(2S)-2-tert-butyl-4-oxo-4-(piperidin-1-yl)butanoyl]-N-[(1R,2S)-1-[(cyclopropanesulfonyl)carbamoyl]-2-ethenylcyclopropyl]-4-[(7-methoxy-2-phenylquinolin-4-yl)oxy]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
2.708122211649701

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.907743925774595

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7629637217488927

> <JCHEM_PKA_STRONGEST_BASIC>
5.60197531946665

> <JCHEM_POLAR_SURFACE_AREA>
164.30999999999997

> <JCHEM_REFRACTIVITY>
212.82589999999985

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R)-1-[(2S)-2-tert-butyl-4-oxo-4-(piperidin-1-yl)butanoyl]-N-[(1R,2S)-1-(cyclopropanesulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[(7-methoxy-2-phenylquinolin-4-yl)oxy]pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12069

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Sovaprevir

> <SYNONYMS>
Sovaprevir

$$$$