71242766
  -OEChem-04262423282D

 58 61  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
    7.7998   -0.4246    0.0000 C   0  0  3  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  1  0  0  0  0  0  0  0  0  0
    7.7998    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  1  0  0  0  0  0  0  0  0  0
    6.9338    1.0754    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
    5.1738   -0.9593    0.0000 C   0  0  3  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
    8.6938    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
    4.2678   -0.4455    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
    4.2678    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
    6.0572   -2.4492    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
   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
    7.7950   -1.0446    0.0000 H   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
    8.3391    0.2695    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
    7.4707    1.3854    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
    5.7149   -1.2620    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
    5.6693    2.0503    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
    7.4707    2.3854    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
    4.2334    2.1683    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
    3.7919   -2.7854    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
    5.7534   -2.9897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5976   -2.7530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3609   -1.9087    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
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    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
 13  1  1  6  0  0  0
  1 43  1  0  0  0  0
  2 15  1  0  0  0  0
  2 44  1  0  0  0  0
  3 16  1  0  0  0  0
  3 45  1  0  0  0  0
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  4 47  1  0  0  0  0
  5 20  2  0  0  0  0
  6 22  2  0  0  0  0
  7 27  1  0  0  0  0
  7 56  1  0  0  0  0
  8 30  2  0  0  0  0
  9 18  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 57  1  0  0  0  0
 10 58  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 33  1  0  0  0  0
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 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  1  0  0  0  0
 17 25  1  0  0  0  0
 17 38  1  0  0  0  0
 18 22  1  0  0  0  0
 18 39  1  0  0  0  0
 19 24  2  0  0  0  0
 20 23  1  0  0  0  0
 21 23  2  0  0  0  0
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 26 46  1  0  0  0  0
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 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 31 32  1  0  0  0  0
 31 54  1  0  0  0  0
 32 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71242766

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
887

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAADBAAAAHgAQCAAADXzhmAYyBoNAAgCIAqFSEACCAAAkIAAIiAGOCMgJNj6KlTKEcUAn4BEJmQf+7PTOgAABAAAYAADCAAYQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5S,6R,12aS)-4-(dimethylamino)-1,5,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(5S,6R,12aS)-4-(dimethylamino)-1,5,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide

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

> <PUBCHEM_IUPAC_NAME>
(5S,6R,12aS)-4-(dimethylamino)-1,5,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5S,6R,12aS)-4-(dimethylamino)-6-methyl-1,5,10,12,12a-pentakis(oxidanyl)-3,11-bis(oxidanylidene)-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5S,6R,12aS)-4-(dimethylamino)-1,5,10,12,12a-pentahydroxy-3,11-diketo-6-methyl-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,12,14-15,17,19,25,27,29-30,32H,1-3H3,(H2,23,31)/t7-,10?,12?,14?,15?,17-,19?,22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MEKHECOZPWYBAR-QXOJEJQKSA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
446.16891579

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26N2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
446.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2C(C(C3(C(C2O)C(C(=O)C(=C3O)C(=O)N)N(C)C)O)O)C(=O)C4=C1C=CC=C4O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1C2[C@@H](C3C(C(=O)C(=C([C@]3(C(C2C(=O)C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O

> <PUBCHEM_CACTVS_TPSA>
182

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
446.16891579

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
13  1  6
11  17  3
12  15  3
14  20  3
21  23  8
21  26  8
23  27  8
26  31  8
27  32  8
16  3  3
31  32  8
18  9  3

$$$$