59109066
  -OEChem-05112407452D

 56 59  0     1  0  0  0  0  0999 V2000
    6.0678   -1.5754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    1.9246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    0.9488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1837    1.8310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -2.0754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6839   -1.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -2.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075   -2.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5194   -2.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854    1.9592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -0.6029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678    0.4246    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0678   -0.5754    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9338    0.9246    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7998    0.4246    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1738    0.9593    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2678    0.4455    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6938    0.9593    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7998   -0.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -0.5962    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9338   -1.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738   -1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5998    0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6938   -1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1838    1.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5998   -0.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5310    1.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252    2.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5310   -1.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4748    0.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4748   -0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6047    0.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3969    1.2346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7950    1.0446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7149    1.2620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302    0.1365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302   -0.2872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7259    2.2630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7171    2.1357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8676    2.3528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6505    1.5033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7578   -2.1123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4707    2.2346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8656    0.6409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8675    2.3644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5238    1.6223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414    3.0025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7919    2.7854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0090    1.9359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2155   -2.4261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0105    0.7792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334    0.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0105   -0.9299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528   -2.4692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 43  1  0  0  0  0
  2 14  1  0  0  0  0
  2 44  1  0  0  0  0
  3 17  1  0  0  0  0
  3 45  1  0  0  0  0
  4 18  1  0  0  0  0
  4 46  1  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7 24  1  0  0  0  0
  7 51  1  0  0  0  0
  8 27  2  0  0  0  0
  9 30  1  0  0  0  0
  9 56  1  0  0  0  0
 10 16  1  0  0  0  0
 10 29  1  0  0  0  0
 10 39  1  0  0  0  0
 11 27  1  0  0  0  0
 11 53  1  0  0  0  0
 11 54  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  1  0  0  0  0
 17 37  1  0  0  0  0
 18 23  1  0  0  0  0
 18 25  1  0  0  0  0
 19 21  1  0  0  0  0
 19 24  2  0  0  0  0
 20 22  1  0  0  0  0
 20 27  1  0  0  0  0
 20 38  1  0  0  0  0
 23 26  2  0  0  0  0
 23 28  1  0  0  0  0
 24 26  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 31 52  1  0  0  0  0
 32 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59109066

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
906

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAADBAAAAHgAQCAAADXzhmAYyBoLAAgCIAqFSEAICAAAgIAAIiIFOCMgKNz6KkRKEcAAn8BEYmQf+//fugAABAAAYAADCAAaUADQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,5,6,10,11,12a-hexahydroxy-6-methyl-4-(methylamino)-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
3,5,6,10,11,12a-hexahydroxy-6-methyl-4-(methylamino)-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,5,6,10,11,12<I>a</I>-hexahydroxy-6-methyl-4-(methylamino)-1,12-dioxo-2,3,4,4<I>a</I>,5,5<I>a</I>-hexahydrotetracene-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
3,5,6,10,11,12a-hexahydroxy-6-methyl-4-(methylamino)-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-methyl-4-(methylamino)-3,5,6,10,11,12a-hexakis(oxidanyl)-1,12-bis(oxidanylidene)-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,5,6,10,11,12a-hexahydroxy-1,12-diketo-6-methyl-4-(methylamino)-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24N2O9/c1-20(31)6-4-3-5-7(24)8(6)14(25)9-11(20)16(27)12-13(23-2)15(26)10(19(22)30)18(29)21(12,32)17(9)28/h3-5,10-13,15-16,23-27,31-32H,1-2H3,(H2,22,30)

> <PUBCHEM_IUPAC_INCHIKEY>
OSHYQBAXIFYUEC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.5

> <PUBCHEM_EXACT_MASS>
448.14818035

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24N2O9

> <PUBCHEM_MOLECULAR_WEIGHT>
448.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2C(C3C(C(C(C(=O)C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)C(=O)N)O)NC)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C2C(C3C(C(C(C(=O)C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)C(=O)N)O)NC)O)O

> <PUBCHEM_CACTVS_TPSA>
211

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
448.14818035

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <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>
13  1  3
16  10  3
12  16  3
15  19  3
14  2  3
20  27  3
23  26  8
23  28  8
26  30  8
28  31  8
17  3  3
30  32  8
31  32  8
18  4  3

$$$$