TL6
  Mrv0541 02241214132D          

 13 13  0  0  0  0            999 V2000
   -1.7153   -1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2304   -1.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4854   -0.2380    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8179    0.2470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3699    0.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -0.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341    0.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054   -1.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2659    0.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5411    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931    1.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382    2.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  4 10  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08628

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(O)[C@](C)(SC1=O)\C=C\C=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2S/c1-4-5-6-10(3)8(11)7(2)9(12)13-10/h4-6,11H,1H2,2-3H3/b6-5+/t10-/m1/s1

> <INCHI_KEY>
TXGVAQMIEXZDPM-BRAIEQGRSA-N

> <FORMULA>
C10H12O2S

> <MOLECULAR_WEIGHT>
196.266

> <EXACT_MASS>
196.055800318

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7323979782856627

> <JCHEM_AVERAGE_POLARIZABILITY>
20.573584438057335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-5-[(1E)-buta-1,3-dien-1-yl]-4-hydroxy-3,5-dimethyl-2,5-dihydrothiophen-2-one

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
2.3034240280000002

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.562742253766512

> <JCHEM_PKA_STRONGEST_BASIC>
-6.11522866158555

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
57.7298

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08628

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5R)-5-[(1E)-BUTA-1,3-DIENYL]-4-HYDROXY-3,5-DIMETHYLTHIOPHEN-2(5H)-ONE

$$$$