54747610
  -OEChem-04242412312D

 73 75  0     1  0  0  0  0  0999 V2000
    4.9338    9.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    6.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1837    9.4577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    5.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427    5.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822    5.5166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    8.5754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5194    5.4736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075    5.5271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5723    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4383    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8402    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1703    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3043    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854    9.5858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    7.0238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    8.0512    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7998    8.0512    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9338    8.5512    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0678    7.0512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1738    8.5859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6938    8.5859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7998    7.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    6.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1738    6.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6938    6.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678    7.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1838    9.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5998    7.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5310    8.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252   10.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0572   10.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5310    6.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7062    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3043    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5238    9.2489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6414   10.6291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0090    9.5625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3609    9.5353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2335    5.4582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2155    5.2005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0105    6.6967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 20  1  1  1  0  0  0
  1 51  1  0  0  0  0
 21  2  1  1  0  0  0
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 20 46  1  0  0  0  0
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 21 26  1  0  0  0  0
 22 28  1  0  0  0  0
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 23 27  1  0  0  0  0
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 41 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54747610

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1140

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

> <PUBCHEM_CACTVS_HBOND_DONOR>
11

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBAAAAHgAQCAAADXzhmAYyDoNAAgCIAqHSGAKCAAAgIAAIiAHOCMgJNz6KkTKEcAAn4BEJmQf//veugAABAAAYAADAAAYQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;2,3-dihydroxybutanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;2,3-dihydroxybutanedioic acid

> <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>S</I>,12<I>a</I><I>R</I>)-4-(dimethylamino)-1,5,6,10,11,12<I>a</I>-hexahydroxy-6-methyl-3,12-dioxo-4,4<I>a</I>,5,5<I>a</I>-tetrahydrotetracene-2-carboxamide;2,3-dihydroxybutanedioic acid

> <PUBCHEM_IUPAC_NAME>
(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;2,3-dihydroxybutanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-6-methyl-1,5,6,10,11,12a-hexakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;2,3-bis(oxidanyl)butanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-3,12-diketo-6-methyl-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;tartaric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24N2O9.C4H6O6/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;5-1(3(7)8)2(6)4(9)10/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);1-2,5-6H,(H,7,8)(H,9,10)/t12-,13-,14+,17+,21-,22+;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
RCXUVXZBRZPUEE-IFLJXUKPSA-N

> <PUBCHEM_EXACT_MASS>
610.16461825

> <PUBCHEM_MOLECULAR_FORMULA>
C26H30N2O15

> <PUBCHEM_MOLECULAR_WEIGHT>
610.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O.C(C(C(=O)O)O)(C(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]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)O.C(C(C(=O)O)O)(C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
317

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
610.16461825

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
20  1  5
40  10  3
41  11  3
22  16  5
18  44  5
19  45  5
21  2  5
27  32  8
27  33  8
23  3  6
32  36  8
33  38  8
36  39  8
38  39  8

$$$$