Mrv0541 02231219392D          

 24 25  0  0  0  0            999 V2000
   16.4742   -6.8855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4742   -8.5354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4886   -4.7945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9585   -7.3179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9031   -9.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6175   -5.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0463   -7.2980    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   16.4742   -6.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3319   -6.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1885   -8.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4982   -5.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2458   -6.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1885   -7.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9031   -8.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3319   -6.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7608   -6.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6175   -7.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7608   -6.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2458   -6.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4982   -7.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9031   -6.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6175   -8.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0463   -5.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8052   -8.4032    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  2  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  1  0  0  0  0
M  CHG  2   7   1  24  -1
M  END
> <DATABASE_ID>
CHEM024828

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O7.ClH/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16;/h2-6H,1H3,(H4-,17,18,19,20,21);1H

> <INCHI_KEY>
QULMBDNPZCFSPR-UHFFFAOYSA-N

> <FORMULA>
C16H13ClO7

> <MOLECULAR_WEIGHT>
352.723

> <EXACT_MASS>
352.034980477

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
31.10204991760765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.797599999999999

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.813704967776694

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.99308793532469

> <JCHEM_PKA_STRONGEST_BASIC>
-4.912946742864687

> <JCHEM_POLAR_SURFACE_AREA>
123.52000000000001

> <JCHEM_REFRACTIVITY>
90.57630000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
petunidin chloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Petunidin

> <CAS>
1429-30-7

> <SYNONYMS>
Petunidin 3-(p-coumaroylglucoside); Petunidin 3-[6''-(coumaroylrhamnosyl)glucoside]

$$$$