906
  Mrv0541 02231215052D          

 25 27  0  0  1  0            999 V2000
    6.0232   -0.3227    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8899   -2.8656    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.3945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.9194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.1569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0791    1.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3645    2.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5550   -2.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427   -0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -3.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8622   -2.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7704   -2.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8302   -0.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -3.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 24  1  0  0  0  0
  2 17  1  0  0  0  0
  2 25  1  0  0  0  0
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 18 20  1  0  0  0  0
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 21 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00906

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(SC=C1)C(=CCCN1CCC[C@H](C1)C(O)=O)C1=C(C)C=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NO2S2/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)/t16-/m1/s1

> <INCHI_KEY>
PBJUNZJWGZTSKL-MRXNPFEDSA-N

> <FORMULA>
C20H25NO2S2

> <MOLECULAR_WEIGHT>
375.548

> <EXACT_MASS>
375.132670429

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.002736436477481008

> <JCHEM_AVERAGE_POLARIZABILITY>
41.6979974478685

> <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

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
2.6014484715409885

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <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>
40.54

> <JCHEM_REFRACTIVITY>
115.31710000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00906

> <SECONDARY_ACCESSION_NUMBERS>
APRD00344

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Tiagabine

> <SYNONYMS>
Tiagabina; Tiagabine; Tiagabinum

> <PRODUCTS>
Gabitril; Tiagabine Hydrochloride

> <SALTS>
Tiagabine hydrochloride

$$$$