Mrv0541 02241221362D          

 37 41  0  0  0  0            999 V2000
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   -4.4859    1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570    1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425    1.9447    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -2.3425    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280    1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714   -0.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570   -0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1991    3.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136    2.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991    1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5154    2.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    3.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991    4.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004    1.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7364   -1.1343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.9136    0.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9136   -2.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364   -2.5633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614   -1.1343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 13  8  1  0  0  0  0
  5  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
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  2 22  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
  9 33  1  0  0  0  0
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 28 29  1  0  0  0  0
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 32 33  1  1  0  0  0
 31 34  1  6  0  0  0
 28 35  1  1  0  0  0
 29 36  1  6  0  0  0
 30 37  1  1  0  0  0
 35 26  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
CHEM023911

> <DATABASE_NAME>
chemdb

> <SMILES>
OC[C@H]1O[C@@H](OC2=C3C=C(OC4=CC(O)=CC([O+]=C2C2=CC(O)=C(O)C=C2)=C34)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H20O13/c25-7-16-18(29)19(30)20(31)24(36-16)37-22-10-6-15(23(32)33)34-13-4-9(26)5-14(17(10)13)35-21(22)8-1-2-11(27)12(28)3-8/h1-6,16,18-20,24-25,29-31H,7H2,(H3-,26,27,28,32,33)/p+1/t16-,18-,19+,20-,24+/m1/s1

> <INCHI_KEY>
DTHNDBFHAFORNZ-KXJGTOPRSA-O

> <FORMULA>
C24H21O13

> <MOLECULAR_WEIGHT>
517.4157

> <EXACT_MASS>
517.098215758

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
48.39403633353735

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-carboxy-3-(3,4-dihydroxyphenyl)-11-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
0.607599999999999

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.228953768505082

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1943064838853727

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092382294645

> <JCHEM_POLAR_SURFACE_AREA>
219.73999999999995

> <JCHEM_REFRACTIVITY>
131.4478

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-carboxy-3-(3,4-dihydroxyphenyl)-11-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside

> <CAS>
566942-52-7

$$$$