16757867
  -OEChem-05112420122D

 51 54  0     1  0  0  0  0  0999 V2000
    2.4967    0.0507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4143    2.6099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5541   -1.9692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1627    2.5753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860   -1.9492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9111   -1.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9111    2.6099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7483   -1.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7483    2.6530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4966    0.0545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4027   -0.4593    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4966    1.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4027    1.6100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2967    0.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2967    1.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1627   -0.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1627    1.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4143   -1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0287    0.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0287    1.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9226   -0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9226    1.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8287    0.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8287    1.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599   -0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    1.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5657   -2.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7037    0.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7037    1.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8688   -0.7745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2876    1.6798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8858    0.9900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9438    1.9127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947   -1.4244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5834   -1.0232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1627   -1.0447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846    0.5864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -0.1973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.8197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -1.4373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8810    2.9261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6258    2.8853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9457   -2.9764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728   -3.5891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1856   -2.9620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2394   -0.2792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2394    1.4299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2816   -1.8185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2816    2.9692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  1 39  1  0  0  0  0
  2 13  1  0  0  0  0
  2 43  1  0  0  0  0
  3 19  1  0  0  0  0
  3 29  1  0  0  0  0
  4 18  1  0  0  0  0
  4 44  1  0  0  0  0
  5 19  2  0  0  0  0
  6 23  2  0  0  0  0
  7 24  2  0  0  0  0
  8 27  1  0  0  0  0
  8 50  1  0  0  0  0
  9 28  1  0  0  0  0
  9 51  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 22  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 31  2  0  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16757867

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
768

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGAAAAAAADBQAAAGgAACAAADVSgmAIyDoAABgCIAqDSCAACAAAkIAAIiAEGCMgINzaCFRKAcUAl4BEImYfL7PzOwQADAAAYAADCAAYQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (2R)-2-ethyl-2,4,5,7,10-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-ethyl-2,4,5,7,10-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (2<I>R</I>)-2-ethyl-2,4,5,7,10-pentahydroxy-6,11-dioxo-3,4-dihydro-1<I>H</I>-tetracene-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl (2R)-2-ethyl-2,4,5,7,10-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (2R)-2-ethyl-2,4,5,7,10-pentakis(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1H-tetracene-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-ethyl-2,4,5,7,10-pentahydroxy-6,11-diketo-3,4-dihydro-1H-tetracene-1-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20O9/c1-3-22(30)7-12(25)13-8(17(22)21(29)31-2)6-9-14(19(13)27)20(28)16-11(24)5-4-10(23)15(16)18(9)26/h4-6,12,17,23-25,27,30H,3,7H2,1-2H3/t12?,17?,22-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RWCVSDKDFSVZNF-DYWFVNMLSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
428.11073221

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20O9

> <PUBCHEM_MOLECULAR_WEIGHT>
428.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1(CC(C2=C(C3=C(C=C2C1C(=O)OC)C(=O)C4=C(C=CC(=C4C3=O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@]1(CC(C2=C(C3=C(C=C2C1C(=O)OC)C(=O)C4=C(C=CC(=C4C3=O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
162

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.11073221

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
10  1  6
11  19  3
14  15  8
14  17  8
15  18  8
17  20  8
18  21  8
13  2  3
20  21  8
25  26  8
25  27  8
26  28  8
27  30  8
28  31  8
30  31  8

$$$$