Mrv1652306231722452D          

 19 19  0  0  0  0            999 V2000
   -3.1233   -1.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7877   -0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9672   -0.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317    0.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8112    0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263   -0.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881    1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361    2.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314    1.2156    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321    3.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    2.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076    3.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7086    1.8448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13632

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCOC(=O)C1=C(O)C(O)=C(S1)C(=O)OCCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O6S/c1-3-5-17-11(15)9-7(13)8(14)10(19-9)12(16)18-6-4-2/h13-14H,3-6H2,1-2H3

> <INCHI_KEY>
GUFHWUFYAOUKTI-UHFFFAOYSA-N

> <FORMULA>
C12H16O6S

> <MOLECULAR_WEIGHT>
288.31

> <EXACT_MASS>
288.066759409

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
29.710431096073172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5-dipropyl 3,4-dihydroxythiophene-2,5-dicarboxylate

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
4.4770505929999995

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.608048814589912

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.290758620493657

> <JCHEM_PKA_STRONGEST_BASIC>
-4.469654653136396

> <JCHEM_POLAR_SURFACE_AREA>
93.06000000000002

> <JCHEM_REFRACTIVITY>
69.28960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
protiofato

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13632

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Protiofate

> <SYNONYMS>
Protiofate

$$$$