69966139
  -OEChem-04252405072D

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    4.0678    4.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    5.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427    5.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822    5.1125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    2.0537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5194    5.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3043   10.0118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062    7.5118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0053   12.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5357    3.6054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4383    8.5118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
69966139

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1070

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7PAAAAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBAAAAHgAQCAAADXzhmAYyDoPAAgCIAqHSGAKCAAAgIAAIiIHOCMgLNz6KkTKEcAAn9hGZmQf+7vSugAABAAAYAADAAAYQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-acetamidoacetic acid;hydrate

> <PUBCHEM_IUPAC_CAS_NAME>
(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-acetamidoacetic acid;hydrate

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

> <PUBCHEM_IUPAC_NAME>
(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-acetamidoacetic acid;hydrate

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-diketo-6-methyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-acetamidoacetic acid;hydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24N2O8.C4H7NO3.H2O/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;1-3(6)5-2-4(7)8;/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31);2H2,1H3,(H,5,6)(H,7,8);1H2/t7-,10+,14+,15-,17-,22-;;/m0../s1

> <PUBCHEM_IUPAC_INCHIKEY>
QDJOIGNSWSTYDX-QFWOMMJSSA-N

> <PUBCHEM_EXACT_MASS>
579.20642350

> <PUBCHEM_MOLECULAR_FORMULA>
C26H33N3O12

> <PUBCHEM_MOLECULAR_WEIGHT>
579.6

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.CC(=O)NCC(=O)O.O

> <PUBCHEM_CACTVS_TPSA>
249

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
579.20642350

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  1  6
20  13  6
16  42  6
17  43  6
19  2  6
21  30  6
25  29  8
25  31  8
29  34  8
31  36  8
34  37  8
36  37  8

$$$$