Mrv1572004221604202D          

 27 28  0  0  1  0            999 V2000
    1.8784   -2.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133   -2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1408    2.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1408   -0.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264    2.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1408   -0.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389   -3.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1408    1.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264    0.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139   -3.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1813    0.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881    1.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938   -2.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0418   -1.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881    2.3732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4264   -1.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264   -2.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881   -0.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0026    2.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264    1.1357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7170    2.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0026    3.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411   -2.6493    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3743   -0.1064    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8820    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881    3.1982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 14  1  1  0  0  0  0
 14  7  1  0  0  0  0
 15  2  1  0  0  0  0
 15  8  1  0  0  0  0
 16  5  1  0  0  0  0
 16 13  1  0  0  0  0
 17  6  2  0  0  0  0
 18 14  2  0  0  0  0
 18 17  1  0  0  0  0
 19 15  2  0  0  0  0
 19 17  1  0  0  0  0
 16 20  1  6  0  0  0
 21  9  1  0  0  0  0
 21 10  1  0  0  0  0
 21 13  1  0  0  0  0
 22 20  2  0  0  0  0
 23 20  1  0  0  0  0
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 25 19  1  0  0  0  0
 16 27  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT001255

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@]1(CCCN(CCC=C(C2=C(C)C=CS2)C2=C(C)C=CS2)C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NO2S2.ClH/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23;/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23);1H/t16-;/m1./s1

> <INCHI_KEY>
YUKARLAABCGMCN-PKLMIRHRSA-N

> <FORMULA>
C20H26ClNO2S2

> <MOLECULAR_WEIGHT>
412.0

> <EXACT_MASS>
411.1093491

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.765915596811084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-en-1-yl]piperidine-3-carboxylic acid hydrochloride

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
2.6014484715409885

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.143309589726429

> <JCHEM_PKA_STRONGEST_BASIC>
9.256939516244088

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
115.31709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tiagabine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001255

> <NAME>
Tiagabine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00906

> <DRUG_NAME>
Tiagabine

> <CAS_NUMBER>
145821-59-6

> <UNII>
DQH6T6D8OY

$$$$