68780
  -OEChem-10061700273D

 35 35  0     0  0  0  0  0  0999 V2000
   -0.0081    1.7307   -0.0002 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4578   -0.1110    0.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4602   -0.1108   -0.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5004   -1.8352    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757   -1.8387   -0.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780    2.1316    0.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966    2.1353   -0.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2053    0.5299    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    0.5376   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6302   -1.1162    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6414   -1.1185   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8469    0.1876    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    0.1871   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234   -0.7367   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013   -0.7385   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6032    0.9637    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5851    0.9576   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1289   -0.8748   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1407   -0.8805    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3561   -1.7097    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3423   -1.7183   -0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3510   -1.7200    0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3661   -1.7111   -0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0943    0.7735   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0938    0.7734    0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1034    0.7729    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1040    0.7732   -0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4283   -0.3170   -0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6666   -1.8281   -0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4430   -0.3070    0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4406   -0.3234    0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6763   -1.8349    0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4565   -0.3131   -0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9475   -2.6364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208   -1.6153   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4 14  1  0  0  0  0
  4 34  1  0  0  0  0
  5 15  1  0  0  0  0
  5 35  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 14  2  0  0  0  0
  8 16  1  0  0  0  0
  9 15  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13632

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$