NMPC 163-2,3-dihydrokaempferol-3-O-glucopyranoside (14354979)
 OpenBabel01112401353D

 54 57  0  0  1  0  0  0  0  0999 V2000
    0.4946    0.9459    0.2006 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    0.1495   -0.4472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1722   -2.8197    0.7672 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696   -1.9157   -1.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0762   -0.4669   -0.2368 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853    1.1119   -4.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    2.5087    2.6162 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0721   -2.2528   -1.8876 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2784   -3.7227   -3.9953 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1700   -1.3611   -7.9421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0453    0.7097   -2.9349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453   -1.6337    1.1248 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8213   -1.5326    0.2589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3803   -0.4187    1.0105 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4340   -0.1133    0.3468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6257    0.9119    1.1062 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5695    0.0971   -1.8678 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6445    1.0316   -2.6906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2347    1.2475    2.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7220   -1.2647   -2.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182    0.9011   -2.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239   -1.3231   -3.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023   -0.1145   -4.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031   -2.5308   -4.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5583   -0.2656   -3.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6710    2.0467   -2.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8381   -0.1053   -6.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039   -2.5268   -5.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223   -1.3154   -6.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519   -0.3132   -3.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0665    1.9998   -2.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6907    0.8112   -3.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.7401    2.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5573   -2.2703    0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1614   -0.4784    1.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256   -0.0304    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2761    1.7194    0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727    0.5086   -2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8226    2.0273   -2.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296    1.3075    3.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4318    0.5001    2.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4505   -2.6618   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416   -2.5888   -1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070   -0.2614   -0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0563    2.5409    1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0423   -1.1967   -3.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2026    2.9922   -2.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464    0.8425   -6.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856   -3.4506   -6.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4487   -1.2461   -3.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6561    2.8847   -2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0053   -4.4486   -4.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9779   -0.4557   -8.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2478    0.7514   -1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 16  1  0  0  0  0
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  2 17  1  0  0  0  0
  3 12  1  0  0  0  0
  3 42  1  0  0  0  0
  4 13  1  0  0  0  0
  4 43  1  0  0  0  0
  5 14  1  0  0  0  0
  5 44  1  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  7 19  1  0  0  0  0
  7 45  1  0  0  0  0
  8 20  2  0  0  0  0
  9 24  1  0  0  0  0
  9 52  1  0  0  0  0
 10 29  1  0  0  0  0
 10 53  1  0  0  0  0
 11 32  1  0  0  0  0
 11 54  1  0  0  0  0
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 16 37  1  0  0  0  0
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M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
14354979

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
654

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

>  <PUBCHEM_CACTVS_HBOND_DONOR>
7

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aIEAAAAAAACRQAAAGgAACAAADBSwmAMwDoAABgCIAqBSAAICCAAkIAAIiAFGCMgdNzaGNR6ieWCl4BUPuQfI7OzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one

>  <PUBCHEM_IUPAC_CAS_NAME>
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-3,4-dihydro-2H-1-benzopyran-4-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one

>  <PUBCHEM_IUPAC_NAME>
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-chroman-4-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22O11/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/h1-6,13,15,17-26,28-29H,7H2

>  <PUBCHEM_IUPAC_INCHIKEY>
VWBWQPAZMNABMR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.2

>  <PUBCHEM_EXACT_MASS>
450.11621151

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H22O11

>  <PUBCHEM_MOLECULAR_WEIGHT>
450.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
186

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
450.11621151

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
32

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
16  19  3
18  21  3
15  2  3
17  2  3
21  25  8
21  26  8
22  23  8
22  24  8
23  27  8
24  28  8
25  30  8
26  31  8
27  29  8
28  29  8
12  3  3
30  32  8
31  32  8
13  4  3
14  5  3

$$$$
