Mrv0541 02231218142D          

 57 63  0  0  1  0            999 V2000
    9.4402   -1.8405    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -0.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433    0.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9848   -1.8340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6876    0.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7482   -1.5943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7256   -3.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3839   -2.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1826    3.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8578   -0.7071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0013   -1.1196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3531   -3.4678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1627    0.8942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9831   -0.6210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9084   -1.7636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433   -1.1196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1433   -1.9447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4284   -1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8578   -2.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -0.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -0.7071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5723   -1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4594    0.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2751    0.1797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6093   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8578   -3.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433   -3.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0013   -1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7817   -2.8726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5558   -4.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0672   -3.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3527   -4.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0672   -4.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5126    0.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5266   -3.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1541   -3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1571   -4.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8379   -2.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9251    1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8580   -3.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6608   -2.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9251    0.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501    1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501    0.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4840    2.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1913    2.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9080    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1627   -0.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7673    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8271   -1.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1547   -1.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7728    4.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5758   -1.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3295   -1.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4896   -0.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7928   -2.5519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7200   -0.2942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  2  0  0  0  0
  4 22  2  0  0  0  0
 24  5  1  1  0  0  0
  5 34  1  0  0  0  0
  6 28  2  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 36  2  0  0  0  0
  9 49  1  0  0  0  0
  9 52  1  0  0  0  0
 10 16  1  0  0  0  0
 10 22  1  0  0  0  0
 11 21  1  0  0  0  0
 11 25  1  0  0  0  0
 11 28  1  0  0  0  0
 29 12  1  1  0  0  0
 12 36  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  2  0  0  0  0
 14 48  1  0  0  0  0
 14 51  2  0  0  0  0
 15 51  1  0  0  0  0
 15 53  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 56  1  1  0  0  0
 19 26  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 57  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  1  0  0  0  0
 34 39  1  0  0  0  0
 34 42  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 37 40  1  0  0  0  0
 38 41  1  0  0  0  0
 39 43  2  0  0  0  0
 39 45  1  0  0  0  0
 40 41  1  0  0  0  0
 42 44  1  0  0  0  0
 43 46  1  0  0  0  0
 44 48  1  0  0  0  0
 45 47  2  0  0  0  0
 46 49  2  0  0  0  0
 47 49  1  0  0  0  0
 48 50  2  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05868

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC2=C(C=C1)C(O[C@H]1CN3C(=O)[C@H](CCCCC\C=C/[C@]4([H])C[C@@]4(C(O)=O)NC(=O)[C@]3([H])C1)NC(=O)OC1CCCC1)=CC(=N2)C1=CSC(NC(C)C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C40H50N6O8S/c1-23(2)41-38-43-32(22-55-38)31-19-34(28-16-15-26(52-3)17-30(28)42-31)53-27-18-33-35(47)45-40(37(49)50)20-24(40)11-7-5-4-6-8-14-29(36(48)46(33)21-27)44-39(51)54-25-12-9-10-13-25/h7,11,15-17,19,22-25,27,29,33H,4-6,8-10,12-14,18,20-21H2,1-3H3,(H,41,43)(H,44,51)(H,45,47)(H,49,50)/b11-7-/t24-,27-,29+,33+,40-/m1/s1

> <INCHI_KEY>
PJZPDFUUXKKDNB-KNINVFKUSA-N

> <FORMULA>
C40H50N6O8S

> <MOLECULAR_WEIGHT>
774.925

> <EXACT_MASS>
774.341083296

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9995127938003229

> <JCHEM_AVERAGE_POLARIZABILITY>
82.61159470337506

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4R,6S,7Z,14S,18R)-14-{[(cyclopentyloxy)carbonyl]amino}-18-[(7-methoxy-2-{2-[(propan-2-yl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.0^{4,6}]nonadec-7-ene-4-carboxylic acid

> <ALOGPS_LOGP>
4.43

> <JCHEM_LOGP>
5.4021679934095745

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.312857669630219

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7308875711295557

> <JCHEM_PKA_STRONGEST_BASIC>
2.372118126345032

> <JCHEM_POLAR_SURFACE_AREA>
181.30999999999997

> <JCHEM_REFRACTIVITY>
204.13029999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05868

> <SECONDARY_ACCESSION_NUMBERS>
DB13130

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ciluprevir

> <SYNONYMS>
Ciluprevir

$$$$