Mrv2104 06072104292D          

 19 21  0  0  0  0            999 V2000
   -3.0348   -2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8598   -2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723   -3.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8598   -3.9556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0348   -3.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6223   -3.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0973   -3.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5098   -2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0973   -1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723   -1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973   -3.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848   -2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973   -1.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6223   -1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139   -1.2288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598   -2.5266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4515   -4.5389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3348   -2.5266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6807   -3.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2 10  2  0  0  0  0
  2  3  1  0  0  0  0
  3  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 14  1  0  0  0  0
  1  6  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
  5 17  2  0  0  0  0
  8 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001398

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC2=C(C=C1O)C1=CC=C(O)C(O)=C1OC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H8O6/c14-8-2-1-5-6-3-9(15)10(16)4-7(6)13(18)19-12(5)11(8)17/h1-4,14-17H

> <INCHI_KEY>
NEZDQSKPNPRYAW-UHFFFAOYSA-N

> <FORMULA>
C13H8O6

> <MOLECULAR_WEIGHT>
260.201

> <EXACT_MASS>
260.032087978

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.4192235404874063

> <JCHEM_AVERAGE_POLARIZABILITY>
24.131212088370738

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,8,9-tetrahydroxy-6H-benzo[c]chromen-6-one

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
2.3610661546666667

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.104462942781042

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.321175362451282

> <JCHEM_PKA_STRONGEST_BASIC>
-4.686132418476387

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
64.86270000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,8,9-tetrahydroxybenzo[c]chromen-6-one

> <JCHEM_VEBER_RULE>
0

$$$$