Mrv1652306192123563D          

 52 55  0  0  0  0            999 V2000
    1.6243    0.7044   -4.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    0.6899   -3.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267    1.2639   -2.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452    1.8657   -1.9624 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4425    0.9023   -1.3843 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3111    0.9823    0.0369 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079    0.0998    0.7322 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8915    0.2052    2.2270 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5187   -0.1280    2.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6604    0.4823    0.4348 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5732   -0.4066    1.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8950    0.4317   -1.0749 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2262    0.8937   -1.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706    1.2762   -1.8329 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0968    1.0533   -3.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747    1.2175   -1.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068    1.7632   -0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954    0.9556    0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8225    1.4541    1.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687    2.7624    2.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075    3.2066    3.2934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926    3.5849    1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6662    3.0852   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018    0.6208   -2.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8220    0.0893   -3.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9893   -0.4732   -4.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9651   -1.0293   -5.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0794   -1.5894   -6.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7978   -1.0322   -6.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6369   -0.4704   -5.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780   -0.5051   -6.5281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485    0.0923   -4.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030   -0.1182   -1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963   -0.9297    0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0423    1.2257    2.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5066   -0.4787    2.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053    0.4819    1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8749    1.4938    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4483   -0.2061    0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667   -0.6082   -1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2585    0.9902   -2.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577    2.3422   -1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2599    1.2385   -3.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8746   -0.0725    0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704    0.8216    2.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901    4.1212    3.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6160    4.6096    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2182    3.7391   -0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8978   -0.4691   -3.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8199   -1.5186   -5.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7929   -1.4702   -7.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214   -0.0803   -6.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0  0  0  0
 18 19  2  0  0  0  0
 26 27  2  0  0  0  0
 19 20  1  0  0  0  0
 25 24  1  0  0  0  0
 20 22  2  0  0  0  0
 32  2  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  2  0  0  0  0
  2  3  1  0  0  0  0
  3 16  2  0  0  0  0
 16 24  1  0  0  0  0
 25 32  2  0  0  0  0
 16 17  1  0  0  0  0
  2  1  2  0  0  0  0
 29 30  2  0  0  0  0
 27 28  1  0  0  0  0
 30 32  1  0  0  0  0
  5 14  1  0  0  0  0
 14 12  1  0  0  0  0
 12 10  1  0  0  0  0
 10  7  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 30 31  1  0  0  0  0
  9  8  1  0  0  0  0
  3  4  1  0  0  0  0
 27 29  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
  7  8  1  0  0  0  0
  5  4  1  0  0  0  0
 29 51  1  0  0  0  0
 26 49  1  0  0  0  0
 28 50  1  0  0  0  0
 31 52  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
  5 33  1  6  0  0  0
 10 38  1  1  0  0  0
 11 39  1  0  0  0  0
 12 40  1  6  0  0  0
 13 41  1  0  0  0  0
 14 42  1  6  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  7 34  1  6  0  0  0
  9 37  1  0  0  0  0
 15 43  1  0  0  0  0
 21 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030630

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C(=O)C2=C(O1)C([H])=C(O[H])C([H])=C2O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1

> <INCHI_KEY>
JPUKWEQWGBDDQB-QSOFNFLRSA-N

> <FORMULA>
C21H20O11

> <MOLECULAR_WEIGHT>
448.3769

> <EXACT_MASS>
448.100561482

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.390885682724715

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.15873002566666658

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.869704355311086

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3723484229657545

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98109237118166

> <JCHEM_POLAR_SURFACE_AREA>
186.37

> <JCHEM_REFRACTIVITY>
107.29459999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
astragalin

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0030630

> <GENERIC_NAME>
kaempferol 3-glucoside

$$$$