31703
  -OEChem-06282408382D

 68 72  0     1  0  0  0  0  0999 V2000
    6.0010   -0.9435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2925   -3.8691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.9435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    0.5637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3748   -1.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8058   -4.7273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8056   -4.6965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7143    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2616    0.1112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5769    3.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.9435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.4435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7791   -2.9954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8711   -2.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6710   -2.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7711   -0.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6429   -1.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -2.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.4435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -1.4435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7596    0.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2924   -3.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5031   -0.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6198    0.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4915    0.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2923   -3.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5917    1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3956    0.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4835    2.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3916    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4543    3.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3333    2.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3833    3.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3291    3.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5538    4.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3307   -1.7545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2598   -2.3814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643   -3.0696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8957   -3.0352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2788   -2.3348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.7535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -3.0261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -2.3358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.2535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.0635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.8235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6726   -3.8786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -0.4065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -1.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -4.2535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8716   -3.6172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1752   -3.2294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8807    1.1837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3820   -2.0160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8702    1.8816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4255   -4.6869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3737    4.4282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8636    3.5908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1736    4.7416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5394    5.3471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9340    4.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
 19  1  1  1  0  0  0
  2 19  1  0  0  0  0
  2 23  1  0  0  0  0
 14  3  1  6  0  0  0
  3 51  1  0  0  0  0
 22  4  1  6  0  0  0
  4 59  1  0  0  0  0
  5 24  1  0  0  0  0
  5 60  1  0  0  0  0
  6 26  1  0  0  0  0
  6 61  1  0  0  0  0
  7 25  2  0  0  0  0
  8 30  1  0  0  0  0
  8 63  1  0  0  0  0
  9 31  2  0  0  0  0
 10 32  2  0  0  0  0
 11 35  1  0  0  0  0
 11 39  1  0  0  0  0
 21 12  1  6  0  0  0
 12 55  1  0  0  0  0
 12 56  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  2  0  0  0  0
 17 24  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 23 29  1  6  0  0  0
 23 50  1  0  0  0  0
 24 27  2  0  0  0  0
 25 30  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 62  1  0  0  0  0
 37 38  1  0  0  0  0
 37 64  1  0  0  0  0
 38 65  1  0  0  0  0
 39 66  1  0  0  0  0
 39 67  1  0  0  0  0
 39 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31703

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
977

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6PAAAAAAAAAAAAAAAAAAAAAAAAAA0YMGCAAAAAADBQAAAHgAQCAAADHzxmAcyDoBABgCIAqBSAAICCAAkIAAIiIFGCMgfNzaGtRqicWAn8BEPuYfL7PzOwQADAAAYAADCAAYQADAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AOJJSUZBOXZQNB-TZSSRYMLSA-N

> <PUBCHEM_XLOGP3>
1.3

> <PUBCHEM_EXACT_MASS>
543.17406074

> <PUBCHEM_MOLECULAR_FORMULA>
C27H29NO11

> <PUBCHEM_MOLECULAR_WEIGHT>
543.5

> <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)N)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)N)O

> <PUBCHEM_CACTVS_TPSA>
206

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
543.17406074

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  6
19  1  5
21  12  6
17  18  8
17  24  8
18  26  8
23  29  6
24  27  8
26  28  8
27  28  8
14  3  6
33  34  8
33  35  8
34  36  8
35  37  8
36  38  8
37  38  8
22  4  6

$$$$
