Mrv0541 08221313372D          

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    1.8627    1.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT000017

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(=O)(=O)C1=CC=CC=C1.[H][C@](OC1CCN(CCCC(O)=O)CC1)(C1=CC=C(Cl)C=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25ClN2O3.C6H6O3S/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26;7-10(8,9)6-4-2-1-3-5-6/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26);1-5H,(H,7,8,9)/t21-;/m0./s1

> <INCHI_KEY>
UDGHXQPQKQPSBB-BOXHHOBZSA-N

> <FORMULA>
C27H31ClN2O6S

> <MOLECULAR_WEIGHT>
547.063

> <EXACT_MASS>
546.159135131

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0016558066558025656

> <JCHEM_AVERAGE_POLARIZABILITY>
41.6716635604207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{4-[(S)-(4-chlorophenyl)(pyridin-2-yl)methoxy]piperidin-1-yl}butanoic acid; benzenesulfonic acid

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
0.5525555341959515

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.101605229301745

> <JCHEM_PKA_STRONGEST_BASIC>
9.390604878985322

> <JCHEM_POLAR_SURFACE_AREA>
62.66000000000001

> <JCHEM_REFRACTIVITY>
105.0988

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000017

> <NAME>
Bepotastine besilate

> <DRUG_DRUGBANK_ID>
DB04890

> <DRUG_NAME>
Bepotastine

> <CAS_NUMBER>
190786-44-8

> <UNII>
6W18MO1QR3

$$$$