157745
  -OEChem-04282423242D

 53 56  0     1  0  0  0  0  0999 V2000
    5.1350   -2.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.9276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    5.1039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5191    5.1175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.4276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -3.9276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -3.9276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -2.9276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -2.9276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671   -1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8510    4.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6431    3.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6511    4.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7490    5.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -4.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.6176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.9526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.9526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -5.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.0476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -4.1175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    2.1801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    1.4898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -1.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.3824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1764    3.2631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7466    5.7617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    5.7239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5214    5.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15  2  1  1  0  0  0
  2 18  1  0  0  0  0
 11  3  1  1  0  0  0
  3 39  1  0  0  0  0
 12  4  1  6  0  0  0
  4 40  1  0  0  0  0
 13  5  1  6  0  0  0
  5 41  1  0  0  0  0
  6 16  1  0  0  0  0
  6 47  1  0  0  0  0
  7 17  1  0  0  0  0
  7 27  1  0  0  0  0
  8 25  2  0  0  0  0
  9 28  1  0  0  0  0
  9 52  1  0  0  0  0
 10 30  1  0  0  0  0
 10 53  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  1  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  6  0  0  0
 17 20  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  1  0  0  0  0
 21 45  1  0  0  0  0
 22 24  2  0  0  0  0
 22 46  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 29 50  1  0  0  0  0
 30 31  2  0  0  0  0
 31 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
157745

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
623

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aIEAAAAAAACRQAAAGgAACAAADBSwmAMwDoAABgCIAqBSAAACCAAkIAAIiAEGCMgdNzaGNRqieWCl4BUPuQfI7OzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-5,7-dihydroxy-2-[4-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-5,7-dihydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxyphenyl]chroman-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-3-1-9(2-4-11)14-7-13(25)17-12(24)5-10(23)6-15(17)30-14/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KSDSYIXRWHRPMN-SFTVRKLSSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
434.12129689

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22O10

> <PUBCHEM_MOLECULAR_WEIGHT>
434.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
166

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
434.12129689

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
14  16  5
17  19  6
18  21  8
18  22  8
19  23  8
19  24  8
15  2  5
21  23  8
22  24  8
26  27  8
26  28  8
27  29  8
28  31  8
29  30  8
11  3  5
30  31  8
12  4  6
13  5  6

$$$$
