Mrv1718001091900292D          

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  2  1  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB00868

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCNC1=CC=C(C=C1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC

> <INCHI_IDENTIFIER>
InChI=1S/C30H53NO11/c1-3-4-9-31-29-7-5-28(6-8-29)30(32)42-27-26-41-25-24-40-23-22-39-21-20-38-19-18-37-17-16-36-15-14-35-13-12-34-11-10-33-2/h5-8,31H,3-4,9-27H2,1-2H3

> <INCHI_KEY>
MAFMQEKGGFWBAB-UHFFFAOYSA-N

> <FORMULA>
C30H53NO11

> <MOLECULAR_WEIGHT>
603.7419

> <EXACT_MASS>
603.361861543

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
67.8658188722867

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5,8,11,14,17,20,23,26-nonaoxaoctacosan-28-yl 4-(butylamino)benzoate

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.3506203470000004

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.4742756540197273

> <JCHEM_POLAR_SURFACE_AREA>
121.40000000000002

> <JCHEM_REFRACTIVITY>
161.54219999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzonatate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00868

> <SECONDARY_ACCESSION_NUMBERS>
APRD00629

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Benzonatate

> <SYNONYMS>
2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-butylaminobenzoate; 2,5,8,11,14,17,20,23,26-nonaoxaoctacosan-28-yl p-(butylamino)benzoate; 3,6,9,12,15,18,21,24,27-nonaoxaoctacosyl 4-butylaminobenzoate; 4-(butylamino)benzoic acid 3,6,9,12,15,18,21,24,27-nonaoxaoctacos-1-yl ester; Benzonatat; Benzonatate; Benzonatato; Benzonatatum; Benzononatine; nonaethyleneglycol monomethyl ether p-n-butylaminobenzoate; p-butylaminobenzoic acid ω-O-methylnonaethyleneglycol ester

> <PRODUCTS>
Benzonatate; Tessalon; Zonatuss

> <INTERNATIONAL_BRANDS>
Exangit; Tesaperl; Tessalon Perles; Ventussin

$$$$