Mrv2104 06072104292D          

 23 25  0  0  0  0            999 V2000
   28.1094  -14.6419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2529  -17.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1243  -18.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.5942  -15.8595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5384  -13.8169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6819  -15.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6819  -18.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3950  -15.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9673  -17.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9673  -16.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6819  -17.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1338  -17.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8813  -16.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5384  -14.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8240  -15.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3963  -16.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2529  -15.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3963  -17.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8813  -17.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1338  -15.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2529  -15.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8240  -15.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5384  -16.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 17 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001146

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(O)C=C(C=C1)C1OC2=CC(O)=CC(O)=C2C(=O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C16H14O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,15-19,21H,1H3

> <INCHI_KEY>
KQNGHARGJDXHKF-UHFFFAOYNA-N

> <FORMULA>
C16H14O7

> <MOLECULAR_WEIGHT>
318.281

> <EXACT_MASS>
318.073952791

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.1568144922638531

> <JCHEM_AVERAGE_POLARIZABILITY>
31.062657637728257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
1.9622783239999992

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.244595641724835

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.753962358114247

> <JCHEM_PKA_STRONGEST_BASIC>
-4.041072263405652

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
79.09120000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quercetin 4'-methyl ether

> <JCHEM_VEBER_RULE>
0

$$$$