Garbanzol
  Mrv2104 06072104222D          

 20 22  0  0  1  0            999 V2000
   14.2837   -9.6755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7004  -11.3321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2701  -12.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4231   -9.6721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8545   -8.4577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904  -10.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5635  -10.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5669  -10.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9869  -10.9205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2734  -11.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7072   -9.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8534   -9.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8534  -11.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1365  -10.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1365  -10.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4173  -10.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7106   -8.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1343   -9.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4242   -8.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1376   -8.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  9  2  1  1  0  0  0
  3 10  2  0  0  0  0
  4 14  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000400

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@@H]1C(OC2=C(C=CC(O)=C2)C1=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,14-17,19H/t14-,15?/m0/s1

> <INCHI_KEY>
VRTGGIJPIYOHGT-MLCCFXAWSA-N

> <FORMULA>
C15H12O5

> <MOLECULAR_WEIGHT>
272.256

> <EXACT_MASS>
272.068473486

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.1734476540619364

> <JCHEM_AVERAGE_POLARIZABILITY>
27.15809634181972

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
1.773514911333333

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.47601101027058

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.688456793199346

> <JCHEM_PKA_STRONGEST_BASIC>
-4.016086728399542

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
70.64710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$