54748701
  -OEChem-04232418402D

 79 82  0     1  0  0  0  0  0999 V2000
    4.0678    4.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    4.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    1.6304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839    4.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822    4.6892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075    4.6787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5194    4.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1398   14.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0058   13.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    3.1820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    2.1546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0678    3.1546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9338    1.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1738    1.6199    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7998    2.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    3.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    3.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1738    3.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678    2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678    3.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6938    1.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6938    3.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5998    2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5998    3.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    3.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5310    1.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5310    3.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748    2.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748    3.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4077    8.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2737    9.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2737   10.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4077    7.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5417    9.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2737   12.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2737   13.2042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4077   10.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1398   10.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4077   11.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1398   11.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4077   13.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1398   13.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5353    1.1796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6750    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0528    5.0484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0277    7.7042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 13  1  1  6  0  0  0
  1 49  1  0  0  0  0
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 10 44  2  0  0  0  0
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 43 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54748701

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1010

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGCAAAAAADBVAAAHgAQCAAADVShmAIyDsBAAgCIAqHSGAKCAAAkIAAIiAFGCMgJNz6KlRKAcUAl4BUJmQf6z/Du4AADAAAYAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4aS,12aS)-3,4,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide;2-(4-isobutylphenyl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4aS,12aS)-3,4,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide;2-[4-(2-methylpropyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>a</I><I>S</I>,12<I>a</I><I>S</I>)-3,4,10,11,12<I>a</I>-pentahydroxy-6-methyl-1,12-dioxo-4<I>a</I>,5-dihydro-4<I>H</I>-tetracene-2-carboxamide;2-[4-(2-methylpropyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
(4aS,12aS)-3,4,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide;2-[4-(2-methylpropyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4aS,12aS)-6-methyl-3,4,10,11,12a-pentakis(oxidanyl)-1,12-bis(oxidanylidene)-4a,5-dihydro-4H-tetracene-2-carboxamide;2-[4-(2-methylpropyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4aS,12aS)-3,4,10,11,12a-pentahydroxy-1,12-diketo-6-methyl-4a,5-dihydro-4H-tetracene-2-carboxamide;2-(4-isobutylphenyl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17NO8.C13H18O2/c1-6-7-3-2-4-10(22)11(7)15(24)12-8(6)5-9-14(23)16(25)13(19(21)28)18(27)20(9,29)17(12)26;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h2-4,9,14,22-25,29H,5H2,1H3,(H2,21,28);4-7,9-10H,8H2,1-3H3,(H,14,15)/t9-,14?,20-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
APUQHPVIADDZOV-KHVZNMDISA-N

> <PUBCHEM_EXACT_MASS>
605.22609631

> <PUBCHEM_MOLECULAR_FORMULA>
C33H35NO10

> <PUBCHEM_MOLECULAR_WEIGHT>
605.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C=CC=C(C2=C(C3=C1CC4C(C(=C(C(=O)C4(C3=O)O)C(=O)N)O)O)O)O.CC(C)CC1=CC=C(C=C1)C(C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2C=CC=C(C2=C(C3=C1C[C@H]4C(C(=C(C(=O)[C@]4(C3=O)O)C(=O)N)O)O)O)O.CC(C)CC1=CC=C(C=C1)C(C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
216

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
605.22609631

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
13  1  6
12  45  6
16  18  8
16  22  8
18  23  8
15  2  3
22  24  8
23  25  8
24  25  8
24  28  8
25  29  8
28  30  8
29  31  8
30  31  8
34  39  8
34  40  8
37  41  8
37  42  8
38  43  3
39  41  8
40  42  8

$$$$