Mrv1572004221605572D          

 18 17  0  0  0  0            999 V2000
   -1.3029   -0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2864    0.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3029   -3.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0173   -1.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550    1.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261    1.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550    1.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261    1.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8406   -0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884   -1.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884   -0.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8406    0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8406    2.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261   -0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8406    3.1544    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3029   -2.2081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386   -1.2726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5586    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 11  1  1  0  0  0  0
 11 10  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  2  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16  3  1  0  0  0  0
 16  4  1  0  0  0  0
 16 10  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002452

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC(CN(C)C)C(C)(O)CC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H22ClNO.ClH/c1-11(10-16(3)4)14(2,17)9-12-5-7-13(15)8-6-12;/h5-8,11,17H,9-10H2,1-4H3;1H

> <INCHI_KEY>
ZMROYCGIWPNZNJ-UHFFFAOYSA-N

> <FORMULA>
C14H23Cl2NO

> <MOLECULAR_WEIGHT>
292.24

> <EXACT_MASS>
291.1156698

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
28.85317005998315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-chlorophenyl)-4-(dimethylamino)-2,3-dimethylbutan-2-ol hydrochloride

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
2.9968734889999995

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.636906330307433

> <JCHEM_PKA_STRONGEST_BASIC>
9.412844860988665

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
74.043

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iversal hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002452

> <NAME>
Clobutinol hydrochloride

> <DRUG_DRUGBANK_ID>
DB09004

> <DRUG_NAME>
Clobutinol

> <CAS_NUMBER>
1215-83-4

> <UNII>
N2U6799DZQ

$$$$