Mrv1652309201717592D          

 37 40  0  0  0  0            999 V2000
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   12.6681  -11.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6681  -11.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2404   -8.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8102   -8.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6450   -7.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 37  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2938

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)

> <INCHI_KEY>
RWTNPBWLLIMQHL-UHFFFAOYSA-N

> <FORMULA>
C32H39NO4

> <MOLECULAR_WEIGHT>
501.6564

> <EXACT_MASS>
501.287908741

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
57.42211230747313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{1-hydroxy-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butyl}phenyl)-2-methylpropanoic acid

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
2.9385009869991623

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.19564234596055

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.04043821405387

> <JCHEM_PKA_STRONGEST_BASIC>
9.010501448307204

> <JCHEM_POLAR_SURFACE_AREA>
80.99999999999999

> <JCHEM_REFRACTIVITY>
147.98460000000009

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fexofenadine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2938

> <NAME>
Fexofenadine

> <CAS>
83799-24-0

> <SYNONYMS>
4-(1-Hydroxy-4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)butyl)-alpha,alpha-dimethylbenzeneacetic acid; Allegra; Carboxyterfenadine; Fastofen; Fexidine; Fexofenadine hydrochloride; Telfast; Terfenadine acid metabolite; Terfenadine carboxylate; Terfenadine-COOH; Vifas

> <TYPES>
Organic Compound; Amine; Drug; Food Toxin; Anti-Allergic Agent; Histamine H1 Antagonist, Non-Sedating; Histamine Antagonist; Metabolite; Synthetic Compound

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