69583459
  -OEChem-10261720153D

 37 39  0     1  0  0  0  0  0999 V2000
   -1.9126    2.1362    0.4521 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8554   -2.1783    0.7584 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2200   -1.5220   -0.9976 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9794   -1.8616   -0.9796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867   -0.1639    2.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5928   -1.1279    1.3997 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2794    0.5367    1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6502   -0.6324    0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386    1.5747    0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159    0.7640   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6109    0.1351    0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8293    0.3262   -0.3026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8491    0.6878   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772    2.2073   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8995    1.8001   -0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399   -1.6293   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7049    0.5021    0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9030    0.9599   -0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5723   -1.3449   -0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9372   -1.1240   -0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7528   -0.0458   -1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0635   -0.7284    2.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0956    0.5723    2.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407   -1.5951    2.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0111   -0.6766    1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2797    0.9308   -1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944    3.0209   -1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    2.3037   -1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4293   -2.6588    0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4100   -0.1897    1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241    1.5228    1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7603    0.3125    0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0785    1.9725   -1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921   -2.5967    1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2315   -2.1372   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5548    0.1900   -2.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2674   -2.4505   -1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2 34  1  0  0  0  0
  3 20  1  0  0  0  0
  3 37  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 12 26  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01852

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]OC(=O)C([H])(C1=C([H])C2=C(SC3=C([H])C([H])=C([H])C([H])=C3C([H])(O)C2([H])[H])C([H])=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H16O3S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15/h2-8,10,14,18H,9H2,1H3,(H,19,20)

> <INCHI_KEY>
LKGZEJBRWPSWLF-UHFFFAOYSA-N

> <FORMULA>
C17H16O3S

> <MOLECULAR_WEIGHT>
300.37

> <EXACT_MASS>
300.082015549

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
32.0129922386829

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{10-hydroxy-2-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-6-yl}propanoic acid

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
3.675035656333333

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.160023794300283

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.920115565508706

> <JCHEM_PKA_STRONGEST_BASIC>
-3.166754851772592

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
84.41990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{10-hydroxy-2-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-6-yl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$