65787
  -OEChem-10061700183D

 26 25  0     0  0  0  0  0  0999 V2000
   -1.5041   -0.8607    0.3762 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971   -0.8717    0.3763 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    1.7326    0.3765 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0666   -0.0453   -0.9522 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5731   -4.3644   -0.9522 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4943    4.4096   -0.9523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3819   -0.9228    1.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9903   -3.3326    1.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3921    4.2557    1.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.0000   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7703    0.1968   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148   -2.4970   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5553    2.3000   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1317   -0.3237   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463   -3.4156   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856    3.7392   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.0001   -1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511    0.1696   -1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7204    1.2270   -0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1787   -2.3801   -1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977   -2.9690   -0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4721    2.2103   -1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224    1.7417   -0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9523   -0.3842   -0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3096   -4.9617   -0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6438    5.3460   -0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 24  1  0  0  0  0
  5 15  1  0  0  0  0
  5 25  1  0  0  0  0
  6 16  1  0  0  0  0
  6 26  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  2  0  0  0  0
  9 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13267

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CSC(SCC(O)=O)SCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O6S3/c8-4(9)1-14-7(15-2-5(10)11)16-3-6(12)13/h7H,1-3H2,(H,8,9)(H,10,11)(H,12,13)

> <INCHI_KEY>
ZBNBQISDCFIEQC-UHFFFAOYSA-N

> <FORMULA>
C7H10O6S3

> <MOLECULAR_WEIGHT>
286.33

> <EXACT_MASS>
285.963951564

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
26.454132560161533

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({bis[(carboxymethyl)sulfanyl]methyl}sulfanyl)acetic acid

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
1.1511383149999996

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.7256756445027435

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1522177138456593

> <JCHEM_POLAR_SURFACE_AREA>
111.89999999999999

> <JCHEM_REFRACTIVITY>
62.1281

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ritiometan

> <JCHEM_VEBER_RULE>
0

$$$$