Apiin
  Mrv2104 06072104272D          

 40 44  0  0  1  0            999 V2000
   13.4653   -7.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4653   -8.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8900   -8.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6027   -8.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3189   -8.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3224   -7.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6097   -7.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0386   -7.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7492   -7.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4654   -7.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4689   -6.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7562   -5.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0400   -6.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5992   -9.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1834   -9.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7510   -7.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1851   -5.8619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0364   -7.4909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3255   -7.0797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6108   -7.4919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6104   -8.3169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3246   -8.7297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0393   -8.3176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8965   -7.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8957   -8.7290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7544   -8.7290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5236  -11.4459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1111  -10.1750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0092  -12.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2144  -12.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9747  -10.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1819   -7.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  8  9  2  0  0  0  0
 14 20  1  0  0  0  0
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 10  5  1  0  0  0  0
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  2  3  1  0  0  0  0
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  3  6  2  0  0  0  0
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  4  1  1  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB000867

> <DATABASE_NAME>
phytohub

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1

> <INCHI_KEY>
NTDLXWMIWOECHG-YRCFQSNFSA-N

> <FORMULA>
C26H28O14

> <MOLECULAR_WEIGHT>
564.496

> <EXACT_MASS>
564.147905582

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.35360958559262284

> <JCHEM_AVERAGE_POLARIZABILITY>
54.90378196277233

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-0.8378780196666665

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.741126342949714

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.297616365100709

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092569339453

> <JCHEM_POLAR_SURFACE_AREA>
225.05999999999997

> <JCHEM_REFRACTIVITY>
131.7285

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
apiin

> <JCHEM_VEBER_RULE>
0

$$$$