Mrv1652312081619472D          

 21 21  0  0  0  0            999 V2000
    2.3526    1.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6382    1.0423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6382    0.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237    1.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092    1.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092    0.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092   -0.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237   -1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237   -1.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092   -2.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5053   -1.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5053   -1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6158    0.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283   -0.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8533   -0.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2658    0.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8533    0.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283    0.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6158    1.6462    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0342    0.2173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3562    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001414

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H20ClNO.ClH/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;1H

> <INCHI_KEY>
XYGSFNHCFFAJPO-UHFFFAOYSA-N

> <FORMULA>
C17H21Cl2NO

> <MOLECULAR_WEIGHT>
326.26

> <EXACT_MASS>
325.1000197

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
31.649829846639182

> <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 hydrochloride

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.4578342819999994

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.183452891961362

> <JCHEM_PKA_STRONGEST_BASIC>
8.8734015582119

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
84.93660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
baltix hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001414

> <NAME>
Chlophedianol hydrochloride

> <DRUG_DRUGBANK_ID>
DB04837

> <DRUG_NAME>
Clofedanol

> <CAS_NUMBER>
511-13-7

> <UNII>
69QQ58998Y

$$$$