10404
  -OEChem-10061700283D

 22 21  0     0  0  0  0  0  0999 V2000
    0.4818    0.8978   -1.2918 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440    1.7151    0.0573 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6953    2.3103    0.1919 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6746   -0.3717    2.2282 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756   -0.2346   -0.0757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5294   -0.4215    0.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950   -1.5261   -0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2948    0.0056   -0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1819   -2.5833   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4269   -0.9732   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774    0.9011   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374    0.2805    0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196   -1.7216   -0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1084   -1.5541   -1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7052    1.0030   -0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557    0.0258   -1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490   -3.5810   -0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1703   -2.3955   -0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016   -2.5618    1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0318   -0.6777   -1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0357   -1.9815   -1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0721   -1.0286   -0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13712

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=S)SSC(=S)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O2S4/c1-3-7-5(9)11-12-6(10)8-4-2/h3-4H2,1-2H3

> <INCHI_KEY>
FVIGODVHAVLZOO-UHFFFAOYSA-N

> <FORMULA>
C6H10O2S4

> <MOLECULAR_WEIGHT>
242.38

> <EXACT_MASS>
241.956364258

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
23.193099435032963

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethoxy[(ethoxymethanethioyl)disulfanyl]methanethione

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
4.457112089333332

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.803226692248801

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
65.045

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aulin

> <JCHEM_VEBER_RULE>
1

$$$$