Mrv1909 11201903392D          

 57 62  0  0  0  0            999 V2000
    2.5411   -0.2563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9119    0.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7299    0.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429    1.1724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2466    1.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428    1.7504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8389    1.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680    2.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6904    0.8342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251    1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124    2.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726    0.9870    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0981    0.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198    0.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0579    0.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4472    1.4014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343    2.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1417    2.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2869    2.5575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3741    3.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6980    3.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1266    3.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4505    4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522    2.0667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7048    2.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7920    3.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3699    1.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1225    2.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2971    3.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1150    3.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4531    2.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8423    1.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1342   -0.6161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198   -1.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090   -1.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125   -2.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090   -2.7648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198   -2.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1342   -2.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631   -2.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3666   -2.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631   -3.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1342   -3.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198   -4.1934    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3666   -4.1934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1955   -4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3414   -2.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213   -1.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066   -1.6414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066   -2.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213   -2.7210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827   -2.9501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0352   -2.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1226   -1.7940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006   -3.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4531   -2.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134   -3.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  6  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 12 10  1  6  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 33  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 24  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 28 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 47  1  0  0  0  0
 37 38  1  0  0  0  0
 38 43  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 45  1  0  0  0  0
 43 44  1  0  0  0  0
 45 46  1  0  0  0  0
 47 48  2  0  0  0  0
 47 51  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 57  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11808

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(Br)C2=C(C=C1)C(O[C@@H]1C[C@H](N(C1)C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)N[C@@]1(C[C@H]1C=C)C(O)=O)=CC(=N2)C1=CSC(NC(=O)C(C)C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C40H49BrN6O9S/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)/t21-,23-,27+,32-,40-/m1/s1

> <INCHI_KEY>
LLGDPTDZOVKFDU-XUHJSTDZSA-N

> <FORMULA>
C40H49BrN6O9S

> <MOLECULAR_WEIGHT>
869.821

> <EXACT_MASS>
868.246510533

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
86.94470847299945

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(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-carboxylic acid

> <ALOGPS_LOGP>
4.43

> <JCHEM_LOGP>
6.508144205999999

> <ALOGPS_LOGS>
-5.83

> <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>
198.38000000000002

> <JCHEM_REFRACTIVITY>
212.25270000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e-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>
DB11808

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Faldaprevir

> <SYNONYMS>
Faldaprévir; Faldaprevir; Faldaprevirum

> <SALTS>
Faldaprevir sodium

$$$$