Mrv2104 02202309482D          

 24 26  0  0  0  0            999 V2000
    2.1986    0.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842    1.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131    1.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1986    2.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881    0.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736   -0.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697   -0.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842    1.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131    1.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -0.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    0.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736    1.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592   -0.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592    0.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552    1.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    2.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736    1.8906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552    1.8906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552   -0.5843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8026   -0.5843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    3.1281    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    3.9531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026    3.1281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4526    3.1281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 17 12  1  0  0  0  0
 18 15  2  0  0  0  0
 19  7  1  0  0  0  0
 19 13  1  0  0  0  0
 20 10  1  0  0  0  0
 16 21  1  0  0  0  0
 21 24  1  0  0  0  0
 21 23  2  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002129

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC(O)=C2C(=O)C(=COC2=C1)C1=CC=C(OS(O)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O8S/c16-9-5-12(17)14-13(6-9)22-7-11(15(14)18)8-1-3-10(4-2-8)23-24(19,20)21/h1-7,16-17H,(H,19,20,21)

> <INCHI_KEY>
KIWWRRLFZKBEAL-UHFFFAOYSA-N

> <FORMULA>
C15H10O8S

> <MOLECULAR_WEIGHT>
350.3

> <EXACT_MASS>
350.009638456

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.7992026966644692

> <JCHEM_AVERAGE_POLARIZABILITY>
31.922875445946957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[4-(5,7-dihydroxy-4-oxo-4H-chromen-3-yl)phenyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
2.6015590433333333

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.547880697630596

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.495074982679752

> <JCHEM_PKA_STRONGEST_BASIC>
-5.346569681969931

> <JCHEM_POLAR_SURFACE_AREA>
130.35999999999999

> <JCHEM_REFRACTIVITY>
81.67469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-(5,7-dihydroxy-4-oxochromen-3-yl)phenyl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$