Mrv2104 02152315272D          

 28 30  0  0  0  0            999 V2000
   -3.8356    2.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5501    2.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5501    1.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8356    1.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1211    1.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1211    2.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4067    1.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922    1.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922    2.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4067    2.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9777    0.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9777    1.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2632    1.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4511    1.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4511    0.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2632    0.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2645    2.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8356    0.4309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4067    0.4309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1656    0.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1656   -0.8065    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1656   -1.6315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3406   -0.8065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9906   -0.8065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9790    2.4934    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6935    2.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5665    1.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3915    3.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  7  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  8 12  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
  7 19  2  0  0  0  0
  4 18  1  0  0  0  0
  2 17  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 17 25  1  0  0  0  0
 25 28  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002601

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC(OS(O)(=O)=O)=CC2=C1C(=O)C(=CO2)C1=CC=C(OS(O)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O11S2/c16-12-5-10(26-28(21,22)23)6-13-14(12)15(17)11(7-24-13)8-1-3-9(4-2-8)25-27(18,19)20/h1-7,16H,(H,18,19,20)(H,21,22,23)

> <INCHI_KEY>
OIWNCXQGSYSVIR-UHFFFAOYSA-N

> <FORMULA>
C15H10O11S2

> <MOLECULAR_WEIGHT>
430.35

> <EXACT_MASS>
429.96645349

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9956405569488167

> <JCHEM_AVERAGE_POLARIZABILITY>
37.99161009326065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
2.126245697

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-2.2631857354388094

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.885922275391735

> <JCHEM_PKA_STRONGEST_BASIC>
-5.35071105221511

> <JCHEM_POLAR_SURFACE_AREA>
173.73

> <JCHEM_REFRACTIVITY>
91.66649999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
genistein 4',7-disulfate

> <JCHEM_VEBER_RULE>
0

$$$$