Mrv1718004131818302D          

 44 48  0  0  0  0            999 V2000
   -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
   -2.7224    0.0547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3059   -0.5286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5194    0.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1028   -0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6862   -0.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224    0.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3099    1.5941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4370    1.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3099    2.4190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349    2.4190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934    3.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5955    2.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695    2.9140    0.0000 C   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
  2  1  1  6  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 11  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 19 15  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 17 25  1  0  0  0  0
 11 26  1  6  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 31  1  0  0  0  0
 32 33  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  2  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 42  1  0  0  0  0
 22 43  1  0  0  0  0
 29 28  1  1  0  0  0
 13 14  1  1  0  0  0
 29 34  1  0  0  0  0
 30 32  1  6  0  0  0
  2  3  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02049

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CN=C(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](N)C(C)(C)C)C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C2CC2)C2=C1C=CC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C30H38ClN5O7S/c1-6-16-13-30(16,28(39)35-44(40,41)19-8-9-19)34-25(37)22-12-18(15-36(22)27(38)24(32)29(2,3)4)43-26-21-11-17(31)7-10-20(21)23(42-5)14-33-26/h6-7,10-11,14,16,18-19,22,24H,1,8-9,12-13,15,32H2,2-5H3,(H,34,37)(H,35,39)/t16-,18-,22+,24-,30-/m1/s1

> <INCHI_KEY>
ZKNDOQIFCFJRDO-QMKKSCRKSA-N

> <FORMULA>
C30H38ClN5O7S

> <MOLECULAR_WEIGHT>
648.17

> <EXACT_MASS>
647.2180475

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
65.52010112275352

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-[(1R,2S)-1-[(cyclopropanesulfonyl)carbamoyl]-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
1.083528904186842

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.72547903307263

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7745401038402444

> <JCHEM_PKA_STRONGEST_BASIC>
7.927262291133248

> <JCHEM_POLAR_SURFACE_AREA>
170.01999999999998

> <JCHEM_REFRACTIVITY>
161.9492

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-[(1R,2S)-1-(cyclopropanesulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02049

> <NAME>
Asunaprevir M10

$$$$