60129711
  -OEChem-05052417232D

 58 61  0     1  0  0  0  0  0999 V2000
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    6.9338    2.4069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822    2.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075    2.4310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5194    2.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3796   -2.1808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854   -1.6277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357    0.9344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678   -0.0931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0678    0.9069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1738   -0.6278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9338   -0.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -0.0931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2678   -0.1139    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2678    0.9277    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1738    1.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    0.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    1.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6938   -0.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6938    1.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5998   -0.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5998    0.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    1.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252   -2.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5310   -0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5310    1.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4748   -0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4748    0.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5194   -1.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743   -0.9431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7149   -0.9305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5353   -1.0681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3323   -1.0681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7933   -0.9431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302    0.1950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302    0.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2892   -1.0976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0874   -1.1068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7578    2.4438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8656   -0.3093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0090   -1.6044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7919   -2.4539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7534   -2.6582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5976   -2.4214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3609   -1.5772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2155    2.7577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334    0.3144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0105   -0.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3725   -2.8007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1  0  0  0
  1 42  1  0  0  0  0
  2 16  1  0  0  0  0
  2 43  1  0  0  0  0
  3 18  2  0  0  0  0
  4 20  2  0  0  0  0
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  7 57  1  0  0  0  0
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  8 58  1  0  0  0  0
 13  9  1  1  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 25  1  0  0  0  0
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 10 52  1  0  0  0  0
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 12 20  1  0  0  0  0
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 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
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 16 17  1  0  0  0  0
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 17 39  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 41  1  0  0  0  0
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 27 47  1  0  0  0  0
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 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
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 32 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60129711

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
872

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAADBAAAAHgAQCAAADXzhmAYyBoNAAgCIAqFSEAICAAAgIAAIiAFOCMgKNz6KkRKEcAAn8BEYmQf+//fuoAADAAAYAADCAAaEADQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4R,4aR,5aS,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-(hydroxymethyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(4R,4aR,5aS,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-(hydroxymethyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>R</I>,4<I>a</I><I>R</I>,5<I>a</I><I>S</I>,12<I>a</I><I>S</I>)-4-(dimethylamino)-3,10,11,12<I>a</I>-tetrahydroxy-7-(hydroxymethyl)-1,12-dioxo-3,4,4<I>a</I>,5,5<I>a</I>,6-hexahydro-2<I>H</I>-tetracene-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
(4R,4aR,5aS,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-(hydroxymethyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4R,4aR,5aS,12aS)-4-(dimethylamino)-7-(hydroxymethyl)-3,10,11,12a-tetrakis(oxidanyl)-1,12-bis(oxidanylidene)-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4R,4aR,5aS,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-diketo-7-methylol-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26N2O8/c1-24(2)16-11-6-9-5-10-8(7-25)3-4-12(26)14(10)17(27)13(9)19(29)22(11,32)20(30)15(18(16)28)21(23)31/h3-4,9,11,15-16,18,25-28,32H,5-7H2,1-2H3,(H2,23,31)/t9-,11-,15?,16-,18?,22-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HRVFPUFNCCJMKJ-QAKTULBZSA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
446.16891579

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26N2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
446.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1C2CC3CC4=C(C=CC(=C4C(=C3C(=O)C2(C(=O)C(C1O)C(=O)N)O)O)O)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)[C@@H]1[C@H]2C[C@H]3CC4=C(C=CC(=C4C(=C3C(=O)[C@]2(C(=O)C(C1O)C(=O)N)O)O)O)CO

> <PUBCHEM_CACTVS_TPSA>
182

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
446.16891579

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
12  1  5
11  33  5
15  37  5
17  25  3
16  2  3
23  24  8
23  28  8
24  29  8
28  30  8
29  31  8
30  31  8
13  9  5

$$$$