Mrv1718004131818352D          

 37 39  0  0  0  0            999 V2000
   -4.4295   -3.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8461   -2.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4295   -2.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4336   -2.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1316   -3.1732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4171   -2.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4171   -1.9358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027   -3.1732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193   -2.5899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3222   -2.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222   -3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2609   -2.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745   -3.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193   -1.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5318   -1.0505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360   -1.1816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1911   -0.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5790   -0.3577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2609   -1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102   -0.7032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4247   -1.1157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392   -0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194   -0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3059    0.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090    0.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9256    0.0936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9361   -0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1496   -1.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9465   -1.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298   -1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162   -0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8893    1.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2936    0.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2936    0.8797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0080   -0.3577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1822   -2.7227    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6862    1.2603    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  6  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 18 16  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 26 22  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
 23 31  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 24 32  1  0  0  0  0
 18 33  1  6  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 29 36  1  0  0  0  0
 20 21  1  1  0  0  0
  9 10  1  0  0  0  0
 32 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02052

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CN=C(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(N)=O)C2=C1C=CC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C26H35ClN4O6/c1-25(2,3)20(30-24(34)37-26(4,5)6)23(33)31-13-15(11-18(31)21(28)32)36-22-17-10-14(27)8-9-16(17)19(35-7)12-29-22/h8-10,12,15,18,20H,11,13H2,1-7H3,(H2,28,32)(H,30,34)/t15-,18+,20-/m1/s1

> <INCHI_KEY>
JZHWWWGGSPJBLG-MOXGXCLJSA-N

> <FORMULA>
C26H35ClN4O6

> <MOLECULAR_WEIGHT>
535.04

> <EXACT_MASS>
534.2245126

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
54.90799187740721

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tert-butyl N-[(2S)-1-[(2S,4R)-2-carbamoyl-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
3.1071753863333345

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.194663619623825

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.192048081123232

> <JCHEM_PKA_STRONGEST_BASIC>
1.8522020137046138

> <JCHEM_POLAR_SURFACE_AREA>
133.08

> <JCHEM_REFRACTIVITY>
137.0253

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-butyl N-[(2S)-1-[(2S,4R)-2-carbamoyl-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02052

> <NAME>
Asunaprevir M2

$$$$