Mrv1572010161515532D          

 23 25  0  0  0  0            999 V2000
    0.6683   -0.9580    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9336    1.6219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1869   -0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1869   -1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5937   -0.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5937   -1.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551    0.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8734    0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551   -2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667   -2.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082   -0.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082   -1.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7703    1.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6082   -0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0228   -0.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0228   -1.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2766    0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918    1.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1872    2.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2766    1.2424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7  9  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09191

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(C)CCCC1(SC(C)(C)C2=CC=CC=C12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NS/c1-19(2)17-12-7-8-13-18(17)20(22-19,14-9-15-21-3)16-10-5-4-6-11-16/h4-8,10-13,21H,9,14-15H2,1-3H3

> <INCHI_KEY>
FKHYYOUFMJBLAF-UHFFFAOYSA-N

> <FORMULA>
C20H25NS

> <MOLECULAR_WEIGHT>
311.49

> <EXACT_MASS>
311.170770983

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.031923980119316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(3,3-dimethyl-1-phenyl-1,3-dihydro-2-benzothiophen-1-yl)propyl](methyl)amine

> <ALOGPS_LOGP>
5.53

> <JCHEM_LOGP>
4.555972118

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.541553154315364

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
98.01890000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3-(3,3-dimethyl-1-phenyl-2-benzothiophen-1-yl)propyl](methyl)amine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB09191

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Talsupram

> <SYNONYMS>
Talsupram

$$$$