4874
  -OEChem-12102012403D

 21 21  0     0  0  0  0  0  0999 V2000
    2.5376   -0.2811   -0.1025 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4231   -1.3392    0.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0809   -0.1593    1.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1327    1.3257    0.1223 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5945   -1.6904   -0.4624 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2263    0.7176   -0.9052 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580    0.1908   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1276   -0.7693    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696   -0.3923    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5018    1.5280   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257    0.9450    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8401    1.9052   -0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802   -1.9809   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346   -1.8140    0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2521    2.2947   -0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110    2.9487   -0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7501   -2.6792   -0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2085   -2.5435   -1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4423   -1.2488   -1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357   -0.7484    2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6748    0.5446    0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 20  1  0  0  0  0
  4 11  1  0  0  0  0
  4 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15992

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(O)C=CC(=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O5S/c1-12-7-4-5(13(9,10)11)2-3-6(7)8/h2-4,8H,1H3,(H,9,10,11)

> <INCHI_KEY>
QDRCGSIKAHSALR-UHFFFAOYSA-N

> <FORMULA>
C7H8O5S

> <MOLECULAR_WEIGHT>
204.2

> <EXACT_MASS>
204.009244532

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9973757139588455

> <JCHEM_AVERAGE_POLARIZABILITY>
18.2534737349851

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3-methoxybenzene-1-sulfonic acid

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
0.6929159453333331

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.353376250780203

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.577837698401777

> <JCHEM_PKA_STRONGEST_BASIC>
-4.91204636024515

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
45.1246

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-guaiacolsulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$