Mrv2104 02282401162D          

 24 26  0  0  0  0            999 V2000
   -2.5000    1.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144    1.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144    0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    0.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    1.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709    0.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565    0.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565    1.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    1.8071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578    0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709   -0.6679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578   -0.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -1.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -0.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    0.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9289    1.8071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013   -1.0804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687   -0.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6433    1.3946    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1283    2.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0913    0.7815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2845    0.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  6  1  1  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
  8 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 17  2  0  0  0  0
 11 13  2  0  0  0  0
 17 11  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  2  0  0  0  0
  2 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001363

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC=C(C=C1)C1=COC2=C(C=CC(OS(O)(=O)=O)=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O7S/c1-21-11-4-2-10(3-5-11)14-9-22-15-8-12(23-24(18,19)20)6-7-13(15)16(14)17/h2-9H,1H3,(H,18,19,20)

> <INCHI_KEY>
DSZBEWXQBVATQX-UHFFFAOYSA-N

> <FORMULA>
C16H12O7S

> <MOLECULAR_WEIGHT>
348.33

> <EXACT_MASS>
348.0303739

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999999996937341

> <JCHEM_AVERAGE_POLARIZABILITY>
33.57804949970931

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
2.4010184210000003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.512533556261677

> <JCHEM_PKA_STRONGEST_BASIC>
-4.717039742019607

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001

> <JCHEM_REFRACTIVITY>
84.1761

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$