4826
  Mrv1652309251707522D          

 20 22  0  0  1  0            999 V2000
    2.9849    2.1190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0318   -2.0785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0318    0.3965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0318   -0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465   -1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175    0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465    0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0318   -2.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175    1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610    0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465    1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1754    0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610    2.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1754    1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050    2.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300    2.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04826

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCC(CC1)N(CC1=CC=CS1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N2S/c1-18-11-9-16(10-12-18)19(14-17-8-5-13-20-17)15-6-3-2-4-7-15/h2-8,13,16H,9-12,14H2,1H3

> <INCHI_KEY>
KLOHYVOVXOUKQI-UHFFFAOYSA-N

> <FORMULA>
C17H22N2S

> <MOLECULAR_WEIGHT>
286.435

> <EXACT_MASS>
286.150369404

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.88829160533906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-N-phenyl-N-[(thiophen-2-yl)methyl]piperidin-4-amine

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
3.7454502919999992

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.687962205159312

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
87.44020000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thenalidine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04826

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Thenalidine

> <SYNONYMS>
1-Methyl-4-amino-N-phenyl-N-(2-thenyl)piperidine; 1-Methyl-4-N-2-thenylanilinopiperidine; Tenalidina; Thenalidine; Thenalidinum; Thenophenopiperidine

> <INTERNATIONAL_BRANDS>
Sanbosten

$$$$