ebastine
  Mrv1652309201717352D          

 35 38  0  0  0  0            999 V2000
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    4.6443   -1.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3583   -1.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11742

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)C1=CC=C(C=C1)C(=O)CCCN1CCC(CC1)OC(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3

> <INCHI_KEY>
MJJALKDDGIKVBE-UHFFFAOYSA-N

> <FORMULA>
C32H39NO2

> <MOLECULAR_WEIGHT>
469.6576

> <EXACT_MASS>
469.298079497

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
55.413037745369195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-tert-butylphenyl)-4-[4-(diphenylmethoxy)piperidin-1-yl]butan-1-one

> <ALOGPS_LOGP>
6.89

> <JCHEM_LOGP>
6.963021436

> <ALOGPS_LOGS>
-6.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.450401897698235

> <JCHEM_PKA_STRONGEST_BASIC>
8.434521437507343

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
145.38100000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.47e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kestin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB11742

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Ebastine

> <SYNONYMS>
Ebastina; Ebastine

$$$$