71242762
  -OEChem-04262402032D

 59 62  0     1  0  0  0  0  0999 V2000
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    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
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    8.6822   -1.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4748    0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5194   -2.0023    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
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 14  2  1  6  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
71242762

> <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>
AAADceB7PAAAAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBAAAAHgAQCAAADXzhmAYyBoNAAgCIAqFSEAKCAAAgIAAIiAHOCMgJNz6KkTKEcAAn4BEJmQf+7vSuoAADAAAYAADAAAYQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6,7-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-6,7-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-6,7-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-6,7-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5S,6R,12aR)-4-(dimethylamino)-6,7-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-6,7-dimethyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

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

> <PUBCHEM_IUPAC_INCHIKEY>
DIIXGASXCBWTRN-HCIVALJZSA-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=C(C=CC(=C14)C)O)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=C(C=CC(=C14)C)O)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  23  8
20  26  8
23  27  8
26  31  8
27  32  8
31  32  8
15  9  3

$$$$