4837
  Mrv0541 02231217572D          

 20 21  0  0  1  0            999 V2000
    1.6500   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415    0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3165    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04837

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CCC(O)(C1=CC=CC=C1)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C17H20ClNO/c1-19(2)13-12-17(20,14-8-4-3-5-9-14)15-10-6-7-11-16(15)18/h3-11,20H,12-13H2,1-2H3

> <INCHI_KEY>
WRCHFMBCVFFYEQ-UHFFFAOYSA-N

> <FORMULA>
C17H20ClNO

> <MOLECULAR_WEIGHT>
289.8

> <EXACT_MASS>
289.123341974

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9867917346057117

> <JCHEM_AVERAGE_POLARIZABILITY>
31.54053597717699

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-chlorophenyl)-3-(dimethylamino)-1-phenylpropan-1-ol

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.4578342819999994

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.183452891961364

> <JCHEM_PKA_STRONGEST_BASIC>
8.8734015582119

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
84.93660000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04837

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Clofedanol

> <SYNONYMS>
Chlophedianol; Clofedanol; Clofedanolum; Clofedianolo

> <PRODUCTS>
Abanatuss Ped; Abanatuss Ped Drops; Atuss Da; Biclora; Carbaphen CH; Carbaphen Ped CH; Certuss; Certuss-D; Childrens DayClear Allergy Cough Chewables; Chlo Hist; Chlo Tuss; Chlo Tuss EX; Chlophedianol Hydrochloride, Dexchlorpheniramine Maleate, and Pseudoephedrine Hydrochloride; Clofera; Clophed; Dayclear Allergy Relief; Dayclear Allergy Relief Chewables; Dicel CD; Donatussin; DryMax AF; Giltuss Allergy Plus; Kroger Allergy Relief; Ninjacof; Ninjacof Cotton Candy Flavor- 16 oz; Ninjacof-A; Ninjacof-D; Panatuss PED; Phenagil CH; Poly Hist PD; Pro-chlo; Rondec-D; TexaClear; TexaClear Kids Allergy; Texaclear Fast Acting Allergy Relief; Trexbrom; Ulone; VanaCof AC; VanaTab AC; Vanacof; Vanacof Ape; Vanacof Dx; Vanacof G; Vanacof Gpe; Vanacof-8; Vanatab Dx; Y-tuss; biclora-D

> <SALTS>
Chlophedianol hydrochloride; Clofedanol hydrochloride

$$$$