Butin
  Mrv2104 06072104222D          

 20 22  0  0  1  0            999 V2000
    4.2434    0.3775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2434   -2.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8157   -0.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310    0.3975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8157    1.6150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9578   -0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9578   -0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6723    0.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2434   -1.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5288   -0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5288   -0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3868   -0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6723    1.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914   -1.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914    0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013    0.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438   -0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438   -0.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3868    1.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013    1.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  2  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 19  2  0  0  0  0
 14 18  2  0  0  0  0
 15 17  2  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000399

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC2=C(C=C1)C(=O)CC(O2)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-6,14,16-17,19H,7H2

> <INCHI_KEY>
MJBPUQUGJNAPAZ-UHFFFAOYSA-N

> <FORMULA>
C15H12O5

> <MOLECULAR_WEIGHT>
272.256

> <EXACT_MASS>
272.068473486

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.14799680227996126

> <JCHEM_AVERAGE_POLARIZABILITY>
27.317766988886934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.185108050333333

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.228785563856949

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.781562272391926

> <JCHEM_PKA_STRONGEST_BASIC>
-4.939956994421496

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
71.28980000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,3',4'-trihydroxyflavanone

> <JCHEM_VEBER_RULE>
0

$$$$