30323
  -OEChem-06282408382D

 67 71  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
    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
    9.3018   -4.4582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9122   -3.8287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2827   -3.2183    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
   10.3737    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
 12  1  1  6  0  0  0
 18  1  1  1  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
 13  3  1  6  0  0  0
  3 50  1  0  0  0  0
 21  4  1  6  0  0  0
  4 59  1  0  0  0  0
  5 23  1  0  0  0  0
  5 60  1  0  0  0  0
  6 25  1  0  0  0  0
  6 61  1  0  0  0  0
  7 24  2  0  0  0  0
  8 30  2  0  0  0  0
  9 31  2  0  0  0  0
 10 34  1  0  0  0  0
 10 38  1  0  0  0  0
 20 11  1  6  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  2  0  0  0  0
 16 23  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  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 28  1  6  0  0  0
 22 49  1  0  0  0  0
 23 26  2  0  0  0  0
 24 29  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 62  1  0  0  0  0
 36 37  1  0  0  0  0
 36 63  1  0  0  0  0
 37 64  1  0  0  0  0
 38 65  1  0  0  0  0
 38 66  1  0  0  0  0
 38 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
30323

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
960

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6PAAAAAAAAAAAAAAAAAAAAAAAAAA0YMGCAAAAAADBQAAAHgAQCAAADHzxmAcyDoBABgCIAqBSAAICCAAkIAAIiIFGCMgfNzaGtRqicWAn8BEPuYfL7PzOwQADAAAYAADCAAYQADAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(7<I>S</I>,9<I>S</I>)-9-acetyl-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-4-methoxy-8,10-dihydro-7<I>H</I>-tetracene-5,12-dione

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
STQGQHZAVUOBTE-VGBVRHCVSA-N

> <PUBCHEM_XLOGP3>
1.8

> <PUBCHEM_EXACT_MASS>
527.17914612

> <PUBCHEM_MOLECULAR_FORMULA>
C27H29NO10

> <PUBCHEM_MOLECULAR_WEIGHT>
527.5

> <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)C)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)C)O)N)O

> <PUBCHEM_CACTVS_TPSA>
186

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
527.17914612

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
12  1  6
18  1  5
20  11  6
16  17  8
16  23  8
17  25  8
22  28  6
23  26  8
25  27  8
26  27  8
13  3  6
32  33  8
32  34  8
33  35  8
34  36  8
35  37  8
36  37  8
21  4  6

$$$$
