Mrv2104 06072104253D          

 44 48  0  0  0  0            999 V2000
    0.6468   -1.3586    1.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091   -0.8567    1.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423   -0.9641   -0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9789   -4.9408    2.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7210   -4.4245    3.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4864    3.4674   -0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4451    1.5447   -0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047   -1.4180    0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8437   -5.1143    3.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5117   -0.4587   -0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9938   -4.0624    1.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4092   -0.3732    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7098   -3.5520    2.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884    2.4329    0.1938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9174    1.6494   -0.4934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8538   -3.3737    1.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3499    1.5189    0.2784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5701    2.7093   -1.5138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7722   -2.4873    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1623    0.1131   -0.1259 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1455    2.6475   -1.9448 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7946   -0.1945   -0.6315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8035    1.1838   -2.2527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5104   -2.0328    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5890   -1.7945   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    0.5537    0.3094 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0275    0.4245   -1.0047 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7057    4.0856   -0.6942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0204    2.7570   -0.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743   -5.9906    4.5536 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0125    0.0240   -1.9364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1481   -3.9555    0.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7972    1.5380    1.6196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7817    3.9763   -0.9456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7983   -2.3191   -0.4579 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1103   -0.2601   -1.0986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9637    3.4048   -3.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5129   -1.5577   -0.6019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5841    1.0917   -2.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6355   -2.8969    1.7453 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194    0.1166    0.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9738    1.8942   -0.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4537    0.4051   -0.8403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651   -0.9411   -1.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  2  0  0  0  0
  3 10  1  0  0  0  0
  4  9  2  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  2  0  0  0  0
 14  6  1  6  0  0  0
  6 28  1  0  0  0  0
 15  7  1  6  0  0  0
  7 29  1  0  0  0  0
  8 24  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  2  0  0  0  0
 10 31  1  0  0  0  0
 11 16  2  0  0  0  0
 11 32  1  0  0  0  0
 12 41  1  0  0  0  0
 13 16  1  0  0  0  0
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 14 17  1  0  0  0  0
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 15 18  1  0  0  0  0
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 17 20  1  0  0  0  0
 17 33  1  1  0  0  0
 18 21  1  0  0  0  0
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 19 25  1  0  0  0  0
 19 35  2  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  6  0  0  0
 21 23  1  0  0  0  0
 21 37  1  6  0  0  0
 22 26  1  0  0  0  0
 22 38  1  1  0  0  0
 23 27  1  0  0  0  0
 23 39  1  1  0  0  0
 24 25  2  0  0  0  0
 24 40  1  0  0  0  0
 25 44  1  0  0  0  0
 26 41  1  6  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB000703

> <DATABASE_NAME>
phytohub

> <SMILES>
OC[C@H]1O[C@@H](OC2=C(O)C=C(C=C2)C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/s2

> <INCHI_KEY>
RPVIQWDFJPYNJM-GOZNNCQSNA-N

> <FORMULA>
C27H30O17

> <MOLECULAR_WEIGHT>
626.52

> <EXACT_MASS>
626.148299506

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9055684750284847

> <JCHEM_AVERAGE_POLARIZABILITY>
59.14167687002092

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.80

> <JCHEM_LOGP>
-2.412903389333334

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.951600997318571

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.374776309460325

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953952505517

> <JCHEM_POLAR_SURFACE_AREA>
285.75

> <JCHEM_REFRACTIVITY>
141.41989999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quercetin 3,4'-diglucoside

> <JCHEM_VEBER_RULE>
0

$$$$