Mrv1652307301920002D          

 40 44  0  0  1  0            999 V2000
    9.8025   -6.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6604   -4.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2315   -8.2971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8025   -9.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3737   -8.2971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5170   -4.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5170   -2.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3641   -5.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5170   -5.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9459   -2.1097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9459   -7.8847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6591   -7.0597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3898   -7.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9969   -4.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5170   -7.0597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5170   -7.8847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8025   -8.2971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0881   -7.8847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0881   -7.0597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9459   -4.5847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2315   -6.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2315   -4.1722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9462   -5.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2315   -3.3472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2315   -5.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9459   -2.9347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9462   -7.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6496   -5.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6604   -3.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3737   -6.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6496   -6.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3641   -7.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0787   -5.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0787   -6.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8583   -5.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5744   -5.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8551   -4.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2872   -5.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5680   -4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2841   -4.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 29  1  0  0  0  0
 16  3  1  6  0  0  0
 17  4  1  1  0  0  0
 18  5  1  6  0  0  0
 22  6  1  6  0  0  0
 24  7  1  1  0  0  0
  8 28  1  0  0  0  0
  8 33  1  0  0  0  0
  9 25  1  0  0  0  0
 26 10  1  6  0  0  0
 11 27  1  0  0  0  0
 12 30  1  0  0  0  0
 13 32  2  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 30  1  1  0  0  0
 20 22  1  0  0  0  0
 20 23  1  1  0  0  0
 21 25  2  0  0  0  0
 21 27  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 28  2  0  0  0  0
 24 26  1  0  0  0  0
 26 29  1  0  0  0  0
 27 31  2  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 34  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  2  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137586

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C([C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13-,17+,18-,21+,22-,23-,25+,26+/m1/s1

> <INCHI_KEY>
MMDUKUSNQNWVET-MCIQUCDDSA-N

> <FORMULA>
C26H28O14

> <MOLECULAR_WEIGHT>
564.496

> <EXACT_MASS>
564.147905582

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
54.914951401529834

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-4H-chromen-4-one

> <JCHEM_LOGP>
-2.1776177343333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.630168354527644

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.737643124492441

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6431904735401384

> <JCHEM_POLAR_SURFACE_AREA>
247.05999999999995

> <JCHEM_REFRACTIVITY>
133.18799999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0137586

> <GENERIC_NAME>
Vicenin III

$$$$