1105
  Mrv0541 02231215152D          

 19 20  0  0  1  0            999 V2000
    4.1251   -2.3645    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    0.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    0.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    0.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  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
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2986

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H26ClN/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

> <INCHI_KEY>
UNAANXDKBXWMLN-UHFFFAOYSA-N

> <FORMULA>
C17H26ClN

> <MOLECULAR_WEIGHT>
279.848

> <EXACT_MASS>
279.175377544

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
32.9023403046818

> <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

> <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>
83.9214

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.40e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sibutramine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2986

> <NAME>
Sibutramine

> <CAS>
106650-56-0

> <SYNONYMS>
Butramin; Medaria; Meridia; Reductil; Sibutramina; Sibutraminum

> <TYPES>
Organic Compound; Organochloride; Amine; Drug; Antidepressant; Anorexigenic Agent; Appetite Depressant; Stimulant; Metabolite; Synthetic Compound; Antidepressive Agent

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