TL5
  Mrv0541 02241214132D          

 15 15  0  0  0  0            999 V2000
    1.4618   -2.8738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768   -2.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518   -2.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3331   -2.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318   -1.4218    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5643   -0.9369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1031   -1.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8877   -1.1668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9693   -0.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593   -0.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5793    0.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4043    0.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743    1.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943    1.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1893    2.6396    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  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  6  0  0  0
  6 10  1  1  0  0  0
  7  8  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08627

> <DATABASE_NAME>
drugbank

> <SMILES>
C\C=C\C(\C)=C\[C@@]1(C)SC(=O)C(C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O2S/c1-5-6-8(2)7-12(4)10(13)9(3)11(14)15-12/h5-7,13H,1-4H3/b6-5+,8-7+/t12-/m1/s1

> <INCHI_KEY>
FVTQYHVYLPKMOX-SJFBBLFCSA-N

> <FORMULA>
C12H16O2S

> <MOLECULAR_WEIGHT>
224.319

> <EXACT_MASS>
224.087100446

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.6805748970041106

> <JCHEM_AVERAGE_POLARIZABILITY>
24.787749132789276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.933420294333333

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.671493117698858

> <JCHEM_PKA_STRONGEST_BASIC>
-6.115252393634153

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
67.68530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08627

> <DRUG_GROUPS>
experimental

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

$$$$