26987
  Mrv0541 02231214342D          

 24 26  0  0  1  0            999 V2000
    2.4751   -3.0174    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.2827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7706    1.7979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    1.7117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6146    2.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2276    3.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9421    2.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    0.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    0.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.2827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4751   -0.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606    1.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606    2.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    2.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  9  1  0  0  0  0
 11  2  1  6  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00283

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-/m1/s1

> <INCHI_KEY>
YNNUSGIPVFPVBX-NHCUHLMSSA-N

> <FORMULA>
C21H26ClNO

> <MOLECULAR_WEIGHT>
343.89

> <EXACT_MASS>
343.170292166

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9971975591435625

> <JCHEM_AVERAGE_POLARIZABILITY>
39.062619505641145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-{2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl}-1-methylpyrrolidine

> <ALOGPS_LOGP>
5.29

> <JCHEM_LOGP>
4.923333277

> <ALOGPS_LOGS>
-5.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.551244750561702

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
101.64760000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00283

> <SECONDARY_ACCESSION_NUMBERS>
APRD00875

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Clemastine

> <SYNONYMS>
(+)-(2R)-2-(2-(((R)-p-chloro-α-methyl-α-phenylbenzyl)oxy)ethyl)-1-methylpyrrolidine; (+)-(2R)-2-[2-[[(R)-p-chloro-α-methyl-α-phenylbenzyl]oxy]ethyl]-1-methylpyrrolidine; Clemastina; Clemastine; Clemastinum

> <PRODUCTS>
Allergy Relief; Clemastine Fumarate; Dayhist Allergy; Dayhist Allergy 12 Hour Relief; Dayhist allergy; Good Neighbor Pharmacy Dayhist Allergy; Good Sense dayhist allergy; Leader Allerhist; Sunmark 12 Hour Allergy Relief; Tavist Allergy; Tavist Syrup 0.5mg/5ml; Tavist Tablets 1mg; Tavist-D Tablets; Topcare Dayhist Allergy; Wal Hist; Wal Hist 12 Hour Relief

> <INTERNATIONAL_BRANDS>
Agasten; Allerhist-1; Tavegil; Tavegyl; Tavist; Tavist-1

> <SALTS>
Clemastine fumarate

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