Mrv0541 02231220302D          

 23 24  0  0  0  0            999 V2000
   17.6308   -7.7664    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   16.2018   -9.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0733  -10.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4874   -5.7039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5431   -7.7464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0582   -6.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3452   -9.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9162   -8.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3452   -8.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2018   -7.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9162   -9.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6308   -9.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0827   -9.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0827   -7.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2018   -6.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4874   -8.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8302   -8.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8302   -9.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4874   -6.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7730   -7.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7730   -6.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2018   -5.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3318   -6.6140    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 19  1  0  0  0  0
  4 22  1  0  0  0  0
  5 17  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  CHG  2   1   1  23  -1
M  END
> <DATABASE_ID>
BMDB0005797

> <DATABASE_NAME>
bmdb

> <SMILES>
[Cl-].COC1=C(O)C=CC(=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O6.ClH/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16;/h2-7H,1H3,(H3-,17,18,19,20);1H

> <INCHI_KEY>
OGBSHLKSHNAPEW-UHFFFAOYSA-N

> <FORMULA>
C16H13ClO6

> <MOLECULAR_WEIGHT>
336.724

> <EXACT_MASS>
336.040065855

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
30.14993300087557

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1λ⁴-chromen-1-ylium chloride

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
3.082

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.824895431718871

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.012336535390854

> <JCHEM_PKA_STRONGEST_BASIC>
-4.90136353188422

> <JCHEM_POLAR_SURFACE_AREA>
103.29000000000002

> <JCHEM_REFRACTIVITY>
88.59540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
peonidin chloride

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005797

> <GENERIC_NAME>
Peonidin

> <SYNONYMS>
Peonidin

$$$$