Mrv2104 06072104272D          

 21 23  0  0  0  0            999 V2000
   15.8257    2.1216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1103    0.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091   -0.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8231   -0.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8213    0.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5359    0.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5394   -0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2577   -0.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9774   -0.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9739    0.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2509    0.8831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2600   -1.6053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8217   -1.6048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3965    0.8699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6861    0.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4041    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1161    0.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1139    1.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3940    2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6849    1.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3884    2.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  5  2  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  8 12  2  0  0  0  0
  4 13  1  0  0  0  0
  2 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2  3  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  3  4  1  0  0  0  0
 18 19  1  0  0  0  0
  4  7  2  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18  1  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000892

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H

> <INCHI_KEY>
IQPNAANSBPBGFQ-UHFFFAOYSA-N

> <FORMULA>
C15H10O6

> <MOLECULAR_WEIGHT>
286.239

> <EXACT_MASS>
286.047738042

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8199242486503169

> <JCHEM_AVERAGE_POLARIZABILITY>
27.731091863737483

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
2.4031238119999996

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.069737474065183

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.574503414493813

> <JCHEM_PKA_STRONGEST_BASIC>
-5.38235824096273

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
74.8948

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
luteolin

> <JCHEM_VEBER_RULE>
0

$$$$