71242760
  -OEChem-05062423462D

 59 62  0     1  0  0  0  0  0999 V2000
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    4.8427    2.0536    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
    3.4037   -0.9488    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
    3.4075    2.0995    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
    7.7998   -0.4246    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    6.0678    0.5754    0.0000 C   0  0  1  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
    8.6938   -0.9593    0.0000 C   0  0  2  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
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    8.6938    1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    0.5962    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
    8.6822   -1.9592    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
   10.5310    1.1531    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
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    3.4037    1.0995    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
   11.4748   -0.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3389    1.1212    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
    7.7950   -1.0446    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
    5.7149   -1.2620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2277   -1.2745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.9521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6750   -2.5792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3022   -1.9664    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
    5.6693    2.0503    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
    4.0090   -1.9359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 42  1  0  0  0  0
 14  2  1  6  0  0  0
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  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
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 11 34  1  0  0  0  0
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 15 21  1  0  0  0  0
 15 37  1  0  0  0  0
 16 20  1  0  0  0  0
 16 25  1  6  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
71242760

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
987

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBAAAAHgAQCAAADXzhmAYyBoNAAgCIAqFSEAKCAAAgIAAIiAHMCMgJNz6KkTKEcAAn4BEJmQf+7vSuwAADAAAYAADAAAYQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6,9-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6,9-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>S</I>,6<I>R</I>,12<I>a</I><I>R</I>)-4-(dimethylamino)-1,5,10,11,12<I>a</I>-pentahydroxy-6,9-dimethyl-3,12-dioxo-4<I>a</I>,5,5<I>a</I>,6-tetrahydro-4<I>H</I>-tetracene-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
(5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6,9-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5S,6R,12aR)-4-(dimethylamino)-6,9-dimethyl-1,5,10,11,12a-pentakis(oxidanyl)-3,12-bis(oxidanylidene)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-diketo-6,9-dimethyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H26N2O8/c1-7-5-6-9-8(2)10-12(17(27)11(9)16(7)26)20(30)23(33)14(18(10)28)15(25(3)4)19(29)13(21(23)31)22(24)32/h5-6,8,10,14-15,18,26-28,31,33H,1-4H3,(H2,24,32)/t8-,10?,14?,15?,18-,23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CKORXCFKCMXWFG-YNRUZKDXSA-N

> <PUBCHEM_XLOGP3>
-0.3

> <PUBCHEM_EXACT_MASS>
458.16891579

> <PUBCHEM_MOLECULAR_FORMULA>
C23H26N2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
458.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC(=C4O)C)O)O)O)C(=O)N)N(C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1C2[C@@H](C3C(C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC(=C4O)C)O)O)O)C(=O)N)N(C)C)O

> <PUBCHEM_CACTVS_TPSA>
182

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
458.16891579

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
11  13  3
12  17  3
16  25  6
14  2  6
20  24  8
20  26  8
24  27  8
26  32  8
27  31  8
31  32  8
15  9  3

$$$$