Mrv2104 06072104342D          

 30 32  0  0  0  0            999 V2000
    0.0000   -0.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.7922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.7922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.9673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.7298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.5548    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.3798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   -1.5548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6052   -1.5548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.9202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.7298    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.0153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.4443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  2  0  0  0  0
 17 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 15 26  1  0  0  0  0
  1 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001874

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=C(OS(O)(=O)=O)C=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(OS(O)(=O)=O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O13S2/c16-8-2-1-6(3-10(8)28-30(23,24)25)15-14(19)13(18)12-9(17)4-7(5-11(12)26-15)27-29(20,21)22/h1-5,16-17,19H,(H,20,21,22)(H,23,24,25)

> <INCHI_KEY>
QSVDYMPRHIGMGH-UHFFFAOYSA-N

> <FORMULA>
C15H10O13S2

> <MOLECULAR_WEIGHT>
462.35

> <EXACT_MASS>
461.95628273

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.706376146772059

> <JCHEM_AVERAGE_POLARIZABILITY>
39.16512339909324

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{3,5-dihydroxy-2-[4-hydroxy-3-(sulfooxy)phenyl]-4-oxo-4H-chromen-7-yl}oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
1.8556727713333334

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-2.347910641752152

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.975029848313068

> <JCHEM_PKA_STRONGEST_BASIC>
-4.189635891745295

> <JCHEM_POLAR_SURFACE_AREA>
214.18999999999997

> <JCHEM_REFRACTIVITY>
96.84579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3,5-dihydroxy-2-[4-hydroxy-3-(sulfooxy)phenyl]-4-oxochromen-7-yl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$