Mrv2104 06072104292D          
 
 21 23  0  0  0  0            999 V2000
   24.3791  -16.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0804  -16.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6779  -16.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3791  -15.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8229  -16.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0804  -17.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9353  -16.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6779  -17.5728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6779  -15.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5242  -16.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8229  -18.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9353  -15.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1928  -16.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5242  -17.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1928  -15.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4916  -16.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2254  -18.1503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4916  -15.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9679  -17.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7903  -15.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7915  -18.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
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  7 13  1  0  0  0  0
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  9 12  1  0  0  0  0
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 16 18  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001365

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8,17-18H,1H3

> <INCHI_KEY>
ZZAJQOPSWWVMBI-UHFFFAOYSA-N

> <FORMULA>
C16H12O5

> <MOLECULAR_WEIGHT>
284.267

> <EXACT_MASS>
284.068473486

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7754229780046831

> <JCHEM_AVERAGE_POLARIZABILITY>
28.815471381654447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
2.5727664456666663

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.20814141022319

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.477056367920937

> <JCHEM_PKA_STRONGEST_BASIC>
-4.763080973713113

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
76.1652

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calycosin

> <JCHEM_VEBER_RULE>
0

$$$$