Mrv1902 03031915162D          

 54 57  0  0  0  0            999 V2000
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    0.7080   -3.0236    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT001121

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.OCC1=C(O)C=CC(=C1)[C@@H](O)CNCCCCCCOCCOCC1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C24H33Cl2NO5.C20H16O2/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28;21-19(22)20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h5-9,14,24,27-30H,1-4,10-13,15-17H2;1-15H,(H,21,22)/t24-;/m0./s1

> <INCHI_KEY>
KLOLZALDXGTNQE-JIDHJSLPSA-N

> <FORMULA>
C44H49Cl2NO7

> <MOLECULAR_WEIGHT>
774.78

> <EXACT_MASS>
773.2886083

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
53.692766434734494

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1R)-2-[(6-{2-[(2,6-dichlorophenyl)methoxy]ethoxy}hexyl)amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol; triphenylacetic acid

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
3.598011515615924

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.180494237380925

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.116023889198962

> <JCHEM_PKA_STRONGEST_BASIC>
9.404292511622405

> <JCHEM_POLAR_SURFACE_AREA>
91.18

> <JCHEM_REFRACTIVITY>
129.08649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vilanterol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001121

> <NAME>
Vilanterol trifenatate

> <DRUG_DRUGBANK_ID>
DB09082

> <DRUG_NAME>
Vilanterol

> <CAS_NUMBER>
503070-58-4

> <UNII>
40AHO2C6DG

$$$$