Mrv2304 10312322262D          

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M  END
> <DATABASE_ID>
DBSALT003487

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCCOS(O)(=O)=O.CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H33NO2.C12H26O4S/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h9-12,21-22H,2-8,13-16,20H2,1H3;2-12H2,1H3,(H,13,14,15)

> <INCHI_KEY>
XTLZVNMZICNQBB-UHFFFAOYSA-N

> <FORMULA>
C31H59NO6S

> <MOLECULAR_WEIGHT>
573.87

> <EXACT_MASS>
573.406309798

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.000720867837114

> <JCHEM_AVERAGE_POLARIZABILITY>
38.91556965746797

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(dodecyloxy)sulfonic acid; 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol

> <JCHEM_LOGP>
4.060977925999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.109766255181377

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.41136347343388

> <JCHEM_PKA_STRONGEST_BASIC>
9.376716884398872

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
93.28

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-dodecyl sulfate; fingolimod

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003487

> <NAME>
Fingolimod lauryl sulfate

> <DRUG_DRUGBANK_ID>
DB08868

> <DRUG_NAME>
Fingolimod

> <CAS_NUMBER>
1967800-35-6

> <UNII>
J3HZQ9BE2S

$$$$