Mrv2104 02202309432D          

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   -2.9131   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1986   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7697   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8026    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9776    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3736   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB002128

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC=C(C=C1)C1=COC2=CC(OS(O)(=O)=O)=CC(O)=C2C1=O

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

> <INCHI_KEY>
DKEIWIJUHWVGRC-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>
-1.5901577525564847

> <JCHEM_AVERAGE_POLARIZABILITY>
32.0328097714183

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.86

> <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>
6.860865180438615

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.6099024743448487

> <JCHEM_PKA_STRONGEST_BASIC>
-5.3496237239795175

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
81.67469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$