SLE
  Mrv0541 02231216372D          

 11 10  0  0  0  0            999 V2000
   -1.3810    0.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955    0.0619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810    1.2994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666    0.0619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6666   -0.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810   -1.1756    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479    0.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7624    0.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769    0.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7624   -0.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1723   -0.2301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  1  0  0  0
  4 11  1  1  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02996

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CS)(CC(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O2S/c1-5(2)3-6(4-10)7(8)9/h5-6,10H,3-4H2,1-2H3,(H,8,9)/t6-/m1/s1

> <INCHI_KEY>
GCTDRFXPPSVRRP-ZCFIWIBFSA-N

> <FORMULA>
C7H14O2S

> <MOLECULAR_WEIGHT>
162.25

> <EXACT_MASS>
162.071450382

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9926076468981249

> <JCHEM_AVERAGE_POLARIZABILITY>
17.74920906556592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-4-methyl-2-(sulfanylmethyl)pentanoic acid

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.1669310766666667

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.17894193683187

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.909535783379645

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
43.399

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02996

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02916

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(Thiomethylene)-4-Methylpentanoic Acid

$$$$