65907
  -OEChem-08092309012D

 83 88  0     1  0  0  0  0  0999 V2000
    6.0010    0.1483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.8517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.8517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1131    2.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.8517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7497    0.1627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7960    4.1624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266    3.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6531    5.3196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4976    0.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5447    4.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3342    0.0435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8517    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -1.8517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -1.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -0.3517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010    1.1483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -0.3517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1130    2.7141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1010    1.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9011    1.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0250    3.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9127    2.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.3517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -4.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7613    1.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    3.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7844    3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6330    1.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6446    2.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1397    4.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5207    1.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5447    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4327    1.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4447    2.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -5.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3573    1.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3823    3.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3073    1.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3198    2.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1884   -0.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.1617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -1.9343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -1.2441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.9717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5386    0.8393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4914    1.7857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8852    1.0913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4350    3.6826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6369    3.7010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -2.7691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -3.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -3.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -2.7691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    0.6852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -0.3886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.9717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -4.9343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -4.2440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7949    2.1975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6085    4.0402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6208    4.8371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2830   -0.1535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2627    4.4786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169   -5.8517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -6.4717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569   -5.8517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3823    3.8186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9714    5.8517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8393    1.2493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8591    2.9583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8661   -1.0060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7181   -0.7987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5108    0.0533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  1  0  0  0
 19  1  1  1  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
 17  3  1  6  0  0  0
  3 68  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
 21  5  1  1  0  0  0
  5 69  1  0  0  0  0
 29  6  1  6  0  0  0
  6 41  1  0  0  0  0
  7 31  1  0  0  0  0
  7 72  1  0  0  0  0
  8 33  1  0  0  0  0
  8 73  1  0  0  0  0
  9 32  2  0  0  0  0
 10 36  1  0  0  0  0
 10 78  1  0  0  0  0
 11 37  2  0  0  0  0
 12 38  2  0  0  0  0
 13 42  1  0  0  0  0
 13 46  1  0  0  0  0
 15 14  1  6  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 20  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 52  1  0  0  0  0
 20 28  1  6  0  0  0
 20 53  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 32  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 25  2  0  0  0  0
 23 31  1  0  0  0  0
 24 25  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 33  1  0  0  0  0
 26 29  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 30  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 29 65  1  0  0  0  0
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 30 67  1  0  0  0  0
 31 34  2  0  0  0  0
 32 36  1  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 36 70  1  0  0  0  0
 36 71  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 40  2  0  0  0  0
 39 42  1  0  0  0  0
 40 43  1  0  0  0  0
 41 74  1  0  0  0  0
 41 75  1  0  0  0  0
 41 76  1  0  0  0  0
 42 44  2  0  0  0  0
 43 45  2  0  0  0  0
 43 77  1  0  0  0  0
 44 45  1  0  0  0  0
 44 79  1  0  0  0  0
 45 80  1  0  0  0  0
 46 81  1  0  0  0  0
 46 82  1  0  0  0  0
 46 83  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65907

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1160

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PAAAAAAAAAAAAAAAAAAAAAAAAAA8aMGCAAAAAADBQAAAHgAACAAADHzxmAcyDoMABgCIAqBSAAICCAAkIAAIiAFOCMgfNzaGtRqncWAn4BGfuYfL7PzOwQADAAAYAADCAAYQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2R,4S,5S,6S)-5-hydroxy-4-[(2S)-2-methoxymorpholin-4-yl]-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(7S,9S)-6,9,11-trihydroxy-7-[[(2R,4S,5S,6S)-5-hydroxy-4-[(2S)-2-methoxy-4-morpholinyl]-6-methyl-2-oxanyl]oxy]-9-(2-hydroxy-1-oxoethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(7<I>S</I>,9<I>S</I>)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>S</I>)-5-hydroxy-4-[(2<I>S</I>)-2-methoxymorpholin-4-yl]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7<I>H</I>-tetracene-5,12-dione

> <PUBCHEM_IUPAC_NAME>
(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2R,4S,5S,6S)-5-hydroxy-4-[(2S)-2-methoxymorpholin-4-yl]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(7S,9S)-4-methoxy-7-[(2R,4S,5S,6S)-4-[(2S)-2-methoxymorpholin-4-yl]-6-methyl-5-oxidanyl-oxan-2-yl]oxy-6,9,11-tris(oxidanyl)-9-(2-oxidanylethanoyl)-8,10-dihydro-7H-tetracene-5,12-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(7S,9S)-9-glycoloyl-6,9,11-trihydroxy-7-[(2R,4S,5S,6S)-5-hydroxy-4-[(2S)-2-methoxymorpholino]-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H37NO13/c1-14-27(36)17(33-7-8-44-22(12-33)43-3)9-21(45-14)46-19-11-32(41,20(35)13-34)10-16-24(19)31(40)26-25(29(16)38)28(37)15-5-4-6-18(42-2)23(15)30(26)39/h4-6,14,17,19,21-22,27,34,36,38,40-41H,7-13H2,1-3H3/t14-,17-,19-,21-,22-,27+,32-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CTMCWCONSULRHO-UHQPFXKFSA-N

> <PUBCHEM_XLOGP3>
1.7

> <PUBCHEM_EXACT_MASS>
643.22649023

> <PUBCHEM_MOLECULAR_FORMULA>
C32H37NO13

> <PUBCHEM_MOLECULAR_WEIGHT>
643.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N6CCOC(C6)OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N6CCO[C@@H](C6)OC)O

> <PUBCHEM_CACTVS_TPSA>
202

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
643.22649023

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
81

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  1  5
19  1  5
15  14  6
20  28  6
23  25  8
23  31  8
25  33  8
17  3  6
31  34  8
33  35  8
34  35  8
39  40  8
39  42  8
40  43  8
42  44  8
43  45  8
44  45  8
21  5  5
29  6  6

$$$$
