Mrv0541 05041403032D          

 10  9  0  0  0  0            999 V2000
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  3  5  1  6  0  0  0
  4  6  1  1  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  3  9  1  6  0  0  0
  4 10  1  1  0  0  0
M  END
> <DATABASE_ID>
DB01692

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4+

> <INCHI_KEY>
VHJLVAABSRFDPM-ZXZARUISSA-N

> <FORMULA>
C4H10O2S2

> <MOLECULAR_WEIGHT>
154.251

> <EXACT_MASS>
154.012220944

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0036201707260583678

> <JCHEM_AVERAGE_POLARIZABILITY>
15.514661761571666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-1,4-disulfanylbutane-2,3-diol

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-0.27842509266666665

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.219099376080758

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.616219832236466

> <JCHEM_PKA_STRONGEST_BASIC>
-3.286796294958178

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
38.8438

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01692

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01292

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dithioerythritol

> <SYNONYMS>
(2R,3S)-1,4-dimercaptobutane-2,3-diol; (2R*,3S*)-1,4-dimercapto-2,3-butanediol; 1,4-dithioerythritol; DTE; erythro-1,4-Dimercapto-2,3-butanediol

$$$$