216385
  -OEChem-10061700073D

 38 40  0     1  0  0  0  0  0999 V2000
    3.1212   -1.1480   -1.5218 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112   -0.6768    0.4054 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4009    0.2416    2.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2863    2.0239   -1.0681 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7133    0.5117   -0.7081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8676    1.6005    0.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8623    2.7067   -0.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9449    0.8126    0.9177 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7899    1.1883   -0.0243 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9725   -0.1527    0.3130 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0299   -0.0028   -0.6212 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3645   -1.4455   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430   -0.7267    0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837    0.4497    0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8496   -0.8420    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6926   -1.9574    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720    0.3755    0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854   -2.0155    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3127   -0.8258   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9480    0.3540   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0704   -2.1182   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2475    1.6467   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4658    1.7317    1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736    1.7887    0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6904   -0.4369    1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500    0.3775   -1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9095   -2.0385    0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1504   -2.0566   -0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8720   -0.5356    1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7016    2.7994   -0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283    1.2952   -0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995    1.4192    0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1202   -2.8807    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5509   -2.9960    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0285    0.4034   -0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7548   -2.6954   -1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9137   -2.7231    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1498   -1.9536   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3 29  1  0  0  0  0
  4  9  1  0  0  0  0
  4 30  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  6 17  1  0  0  0  0
  6 22  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06609

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(O)CS[C@@]([H])(OC2=CC3=C(C=C2)C(C)=CC(=O)O3)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C15H16O6S/c1-7-4-12(17)21-11-5-8(2-3-9(7)11)20-15-14(19)13(18)10(16)6-22-15/h2-5,10,13-16,18-19H,6H2,1H3/t10-,13+,14-,15-/m1/s1

> <INCHI_KEY>
JRHNIQQUVJOPQC-AQNFWKISSA-N

> <FORMULA>
C15H16O6S

> <MOLECULAR_WEIGHT>
324.35

> <EXACT_MASS>
324.066759409

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
32.057717120780055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-7-{[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy}-2H-chromen-2-one

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
0.5927615336666674

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.782735128325484

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.59873791280512

> <JCHEM_PKA_STRONGEST_BASIC>
-3.337725748351012

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
80.3168

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
odiparcil

> <JCHEM_VEBER_RULE>
0

$$$$