Mrv1909 11201903422D          

 58 62  0  0  0  0            999 V2000
   -2.8899   -3.8450    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0700   -3.8050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7500   -0.2950    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.4499   -0.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7199   -0.2450    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.2450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800   -0.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400    2.1849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3000   -3.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7700    1.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0699    3.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299   -3.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800    0.9850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0399    0.9449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499   -3.0150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3599    1.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599   -2.5249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199   -2.6050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200    0.9850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7600    1.3650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7600    0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3599    0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5400    0.2849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1700    2.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399   -0.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0399   -0.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0399    1.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399    0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499   -1.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499   -1.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499   -2.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6599    2.1849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7399   -2.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399   -1.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899   -3.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6599    3.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0399   -3.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899   -1.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5999   -2.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    2.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5999   -1.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100   -3.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200   -3.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0699    2.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0399    3.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3599    3.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6599    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299   -3.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0000   -2.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4700    2.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300   -2.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5499    3.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2600    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3799    3.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7899    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1300   -3.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300   -1.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2 43  1  0  0  0  0
  2 44  1  0  0  0  0
 26  4  1  1  0  0  0
  4 30  1  0  0  0  0
  5 22  1  0  0  0  0
  6 22  2  0  0  0  0
  7 23  2  0  0  0  0
  8 28  2  0  0  0  0
  9 40  1  0  0  0  0
  9 50  1  0  0  0  0
 10 45  1  0  0  0  0
 10 51  1  0  0  0  0
 11 45  2  0  0  0  0
 12 49  2  0  0  0  0
 13 19  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 32  2  0  0  0  0
 15 34  1  0  0  0  0
 16 33  1  0  0  0  0
 16 45  1  0  0  0  0
 17 38  1  0  0  0  0
 17 44  2  0  0  0  0
 18 44  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  6  0  0  0
 20 21  1  0  0  0  0
 20 25  1  6  0  0  0
 24 23  1  6  0  0  0
 24 27  1  0  0  0  0
 25 41  2  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 33 28  1  1  0  0  0
 30 31  2  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 31 39  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 35  2  0  0  0  0
 34 38  1  0  0  0  0
 36 40  2  0  0  0  0
 37 46  1  0  0  0  0
 37 47  1  0  0  0  0
 37 48  1  0  0  0  0
 38 43  2  0  0  0  0
 39 42  2  0  0  0  0
 40 42  1  0  0  0  0
 49 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 52 57  1  0  0  0  0
 52 58  1  0  0  0  0
 53 55  1  0  0  0  0
 54 56  1  0  0  0  0
 55 56  1  0  0  0  0
M  CHG  2   3   1   5  -1
M  END
> <DATABASE_ID>
DBSALT002080

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].COC1=C(Br)C2=NC(=CC(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C([O-])=O)=C2C=C1)C1=CSC(NC(=O)C(C)C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C40H49BrN6O9S.Na/c1-8-21-17-40(21,36(51)52)46-34(49)27-15-23(18-47(27)35(50)32(39(4,5)6)44-38(53)56-22-11-9-10-12-22)55-29-16-25(26-19-57-37(43-26)45-33(48)20(2)3)42-31-24(29)13-14-28(54-7)30(31)41;/h8,13-14,16,19-23,27,32H,1,9-12,15,17-18H2,2-7H3,(H,44,53)(H,46,49)(H,51,52)(H,43,45,48);/q;+1/p-1/t21-,23-,27+,32-,40-;/m1./s1

> <INCHI_KEY>
JYIOGGWFNHGWMN-CWNXUBRBSA-M

> <FORMULA>
C40H48BrN6NaO9S

> <MOLECULAR_WEIGHT>
891.81

> <EXACT_MASS>
890.228456

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
87.33116332513097

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (1R,2S)-1-[(2S,4R)-4-({8-bromo-7-methoxy-2-[2-(2-methylpropanamido)-1,3-thiazol-4-yl]quinolin-4-yl}oxy)-1-[(2S)-2-{[(cyclopentyloxy)carbonyl]amino}-3,3-dimethylbutanoyl]pyrrolidine-2-amido]-2-ethenylcyclopropane-1-carboxylate

> <ALOGPS_LOGP>
5.46

> <JCHEM_LOGP>
6.508144205999999

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.920044945118118

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3868359882530483

> <JCHEM_PKA_STRONGEST_BASIC>
1.1141453495017926

> <JCHEM_POLAR_SURFACE_AREA>
201.21

> <JCHEM_REFRACTIVITY>
223.08979999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-N'-cyano-N-(3,3-dimethylbutan-2-yl)-N''-(pyridin-4-yl)guanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002080

> <NAME>
Faldaprevir sodium

> <DRUG_DRUGBANK_ID>
DB11808

> <DRUG_NAME>
Faldaprevir

> <CAS_NUMBER>
1215856-44-2

> <UNII>
1494Q15E7Z

$$$$