Mrv1652312081619472D          

 21 20  0  0  0  0            999 V2000
   -0.8210    1.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066    1.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6079    1.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066    0.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6079    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6079   -0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6079   -1.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4329   -1.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4329   -0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2171   -0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296   -1.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546   -1.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671   -0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546    0.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296    0.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6921   -0.6079    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3224    0.6296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3224    1.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3940    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0829    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  1  0  0  0  0
  8  9  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001451

> <DATABASE_NAME>
drugbank

> <SMILES>
O.Cl.CC(C)CC(N(C)C)C1(CCC1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H26ClN.ClH.H2O/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14;;/h6-9,13,16H,5,10-12H2,1-4H3;1H;1H2

> <INCHI_KEY>
KFNNPQDSPLWLCX-UHFFFAOYSA-N

> <FORMULA>
C17H29Cl2NO

> <MOLECULAR_WEIGHT>
334.33

> <EXACT_MASS>
333.16262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
32.979319126091994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl}dimethylamine hydrate hydrochloride

> <ALOGPS_LOGP>
5.05

> <JCHEM_LOGP>
5.201850084

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.774437990168428

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
83.92139999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.40e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sibutramine hydrate hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001451

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT001132

> <NAME>
Sibutramine hydrochloride

> <DRUG_DRUGBANK_ID>
DB01105

> <DRUG_NAME>
Sibutramine

> <CAS_NUMBER>
125494-59-9

> <UNII>
OGM0YHD1WF

$$$$