Mrv2104 06072104302D          

 17 18  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 17  2  0  0  0  0
 14 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001439

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1=CC(=O)OC2=C1C=CC(OS(O)(=O)=O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O6S/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H,12,13,14)

> <INCHI_KEY>
FUYLLJCBCKRIAL-UHFFFAOYSA-N

> <FORMULA>
C10H8O6S

> <MOLECULAR_WEIGHT>
256.23

> <EXACT_MASS>
256.004159152

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999999995183294

> <JCHEM_AVERAGE_POLARIZABILITY>
22.734494228010284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-methyl-2-oxochromen-7-yl)oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
1.3038755523333332

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3172372512717563

> <JCHEM_PKA_STRONGEST_BASIC>
-6.950925780746796

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
57.803300000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methylumbelliferyl sulfate

> <JCHEM_VEBER_RULE>
0

$$$$