Mrv2104 06072104292D          

 23 25  0  0  0  0            999 V2000
   -1.8067   -0.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5211    0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8067    1.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0922    0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0922    0.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368    0.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368    0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0512   -0.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4802   -0.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657   -1.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0512   -1.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657    0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5211    0.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2355    1.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3777    1.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4802   -1.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1946   -1.6041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3777   -0.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3777   -1.1916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9501    0.8709    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6645    0.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3625    1.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5376    0.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2 13  1  0  0  0  0
 13  3  2  0  0  0  0
  3  5  1  0  0  0  0
 18  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5 15  1  0  0  0  0
 18  7  1  0  0  0  0
 15  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
 11  8  2  0  0  0  0
  8 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 12  2  0  0  0  0
 16 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001355

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC=C(C=C1)C1=COC2=C(C=CC(OS(O)(=O)=O)=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O7S/c16-10-3-1-9(2-4-10)13-8-21-14-7-11(22-23(18,19)20)5-6-12(14)15(13)17/h1-8,16H,(H,18,19,20)

> <INCHI_KEY>
AUXMRGLXSPIQNV-UHFFFAOYSA-N

> <FORMULA>
C15H10O7S

> <MOLECULAR_WEIGHT>
334.3

> <EXACT_MASS>
334.014723836

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.010767923125914

> <JCHEM_AVERAGE_POLARIZABILITY>
31.172465659559283

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
2.255124365

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.963166231509918

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.5134485880842328

> <JCHEM_PKA_STRONGEST_BASIC>
-5.339974332588979

> <JCHEM_POLAR_SURFACE_AREA>
110.13

> <JCHEM_REFRACTIVITY>
79.69379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$