Mrv1909 02212019262D          

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    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06811

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

> <INCHI_IDENTIFIER>
InChI=1S/C30H62O10/c1-2-3-4-5-6-7-8-9-10-11-13-32-15-17-34-19-21-36-23-25-38-27-29-40-30-28-39-26-24-37-22-20-35-18-16-33-14-12-31/h31H,2-30H2,1H3

> <INCHI_KEY>
ONJQDTZCDSESIW-UHFFFAOYSA-N

> <FORMULA>
C30H62O10

> <MOLECULAR_WEIGHT>
582.8073

> <EXACT_MASS>
582.434298204

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.309324461161243e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
74.51165597753024

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,6,9,12,15,18,21,24,27-nonaoxanonatriacontan-1-ol

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
3.9390916910000024

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121155523152114

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7458065741732653

> <JCHEM_POLAR_SURFACE_AREA>
103.30000000000003

> <JCHEM_REFRACTIVITY>
158.33440000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.03e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z,7E)-deca-5,7,9-trien-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06811

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Polidocanol

> <SYNONYMS>
Aethoxy-sklerol; Laureth 9; Laureth-9; Macrogol 9 lauryl ether; Nonaethylene glycol monododecyl ether; Nonaethylene glycol monolauryl ether; PEG-9 lauryl ether; Polidocanol; Polydocanol; Polyethylene glycol 450 lauryl ether; Polyoxyl 9 lauryl ether

> <PRODUCTS>
Asclera; Varithena

> <INTERNATIONAL_BRANDS>
Aethoxysklerol

$$$$