2724354
  -OEChem-10051719183D

 16 15  0     1  0  0  0  0  0999 V2000
   -2.1732   -1.2674   -1.1922 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2619   -1.9553    1.2053 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6072    2.0406    0.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9870    0.6484   -1.2691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773    0.6621    1.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3015    0.1638    0.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660   -0.1805   -0.7552 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4938   -0.9435   -0.3040 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2016    0.8430    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6813   -0.0112   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515    0.3648   -1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7885   -1.6540   -1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466   -1.9452   -2.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120   -0.9384    2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8748    2.7227    0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7472    1.2567   -1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00566

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ACTRVOBWPAIOHC-XIXRPRMCSA-N/SDF?record_type=3d

> <SMILES>
OC(=O)[C@@H](S)[C@@H](S)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)/t1-,2+

> <INCHI_KEY>
ACTRVOBWPAIOHC-XIXRPRMCSA-N

> <FORMULA>
C4H6O4S2

> <MOLECULAR_WEIGHT>
182.21

> <EXACT_MASS>
181.970751021

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
15.453763080674037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-2,3-disulfanylbutanedioic acid

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.25882704599999995

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.44874638068228

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3712346491431497

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
38.467400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
succimer

> <JCHEM_VEBER_RULE>
0

$$$$