45359837
  -OEChem-06252205532D

 58 61  0     1  0  0  0  0  0999 V2000
    8.5991   -0.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.3520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0799   -0.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1261    3.6620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8277   -0.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.8520    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5991   -2.3521    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331   -0.8521    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4651   -1.8520    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4651   -0.8521    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671   -0.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2312    1.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2428    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4311    1.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0914    0.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9632    1.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9747    2.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1145    2.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3551    2.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4431    2.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8509    0.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8748    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7749    2.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7628    1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6447    2.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.4720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -2.6620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.4720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -1.1620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.9720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.6620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.9720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8918    0.8664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3694    3.3370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9110    2.5320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8748    3.2964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2949    0.7923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -1.3270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -1.3270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9506    2.1061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1840    2.9513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3389    3.1848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3574   -0.7148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  1  0  0  0  0
  3 44  1  0  0  0  0
  4 14  1  0  0  0  0
  4 45  1  0  0  0  0
  5 16  1  0  0  0  0
  5 46  1  0  0  0  0
  6 18  1  0  0  0  0
  6 29  1  0  0  0  0
  7 23  2  0  0  0  0
  8 26  2  0  0  0  0
  9 30  1  0  0  0  0
  9 57  1  0  0  0  0
 10 29  2  0  0  0  0
 11 36  1  0  0  0  0
 11 58  1  0  0  0  0
 12 36  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 25 31  1  0  0  0  0
 27 28  2  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 34  1  0  0  0  0
 30 33  2  0  0  0  0
 31 32  2  0  0  0  0
 31 50  1  0  0  0  0
 32 33  1  0  0  0  0
 32 35  1  0  0  0  0
 33 51  1  0  0  0  0
 34 36  1  0  0  0  0
 34 52  1  0  0  0  0
 34 53  1  0  0  0  0
 35 54  1  0  0  0  0
 35 55  1  0  0  0  0
 35 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45359837

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
875

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YMEAAAAAAADBQAAAGgAACAAADBSwmAMyDoAABgCIAqDSCAACCAAkIAAIiAEGCMgdNjaONRqieWCl4BEPuYfL6PyOwAADAAAYAACAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-oxo-3-[[3,4,5-trihydroxy-6-[(8-hydroxy-6-methyl-9,10-dioxo-1-anthryl)oxy]tetrahydropyran-2-yl]methoxy]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-oxo-3-[[3,4,5-trihydroxy-6-[(8-hydroxy-6-methyl-9,10-dioxo-1-anthracenyl)oxy]-2-oxanyl]methoxy]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-oxo-3-[[3,4,5-trihydroxy-6-(8-hydroxy-6-methyl-9,10-dioxoanthracen-1-yl)oxyoxan-2-yl]methoxy]propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-oxo-3-[[3,4,5-trihydroxy-6-(8-hydroxy-6-methyl-9,10-dioxoanthracen-1-yl)oxyoxan-2-yl]methoxy]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[[6-[6-methyl-8-oxidanyl-9,10-bis(oxidanylidene)anthracen-1-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]-3-oxidanylidene-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-keto-3-[[3,4,5-trihydroxy-6-[(8-hydroxy-9,10-diketo-6-methyl-1-anthryl)oxy]tetrahydropyran-2-yl]methoxy]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H22O12/c1-9-5-11-17(12(25)6-9)21(31)18-10(19(11)29)3-2-4-13(18)35-24-23(33)22(32)20(30)14(36-24)8-34-16(28)7-15(26)27/h2-6,14,20,22-25,30,32-33H,7-8H2,1H3,(H,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
JTBHLAGLMHJJIX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
502.11112613

> <PUBCHEM_MOLECULAR_FORMULA>
C24H22O12

> <PUBCHEM_MOLECULAR_WEIGHT>
502.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
197

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
502.11112613

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
15  18  3
19  20  8
19  22  8
17  2  3
20  21  8
21  27  8
22  28  8
24  25  8
24  30  8
25  31  8
27  28  8
13  3  3
30  33  8
31  32  8
32  33  8
14  4  3
16  5  3

$$$$
