71306421
  -OEChem-05092405522D

 58 61  0     1  0  0  0  0  0999 V2000
    6.3981    1.9246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.5754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6480    1.8310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.0754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3070   -2.0536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1465   -2.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.9488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9837   -2.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -2.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497    1.9592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.4246    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2641    0.4246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3981    0.9246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5320   -0.5754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6381    0.9593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1580    0.9593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2641   -0.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0641    0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1580   -1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6481    1.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0641   -0.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9953    1.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7895    2.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5214    2.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9953   -1.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9391    0.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9391   -0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5368    1.0446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0035    0.0053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    1.2346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042    1.2745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1814    2.1357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    2.3528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1147    1.5033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    2.2346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1335   -2.0503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3318    2.3644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9881    1.6223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057    3.0025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562    2.7854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733    1.9359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8252    1.9087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.7530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2176    2.9897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977   -2.1684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6798   -2.4261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4748    0.7792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4748   -0.9299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -0.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.2949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.1410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5170   -2.4692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 41  1  0  0  0  0
 14  2  1  1  0  0  0
  2 42  1  0  0  0  0
 16  3  1  6  0  0  0
  3 43  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  1  0  0  0  0
  5 51  1  0  0  0  0
  6 22  1  0  0  0  0
  6 52  1  0  0  0  0
  7 21  2  0  0  0  0
  8 29  1  0  0  0  0
  8 58  1  0  0  0  0
  9 30  2  0  0  0  0
 15 10  1  1  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 35  1  1  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  1  0  0  0  0
 15 37  1  0  0  0  0
 16 20  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 30  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 29  1  0  0  0  0
 26 31  2  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 31 53  1  0  0  0  0
 32 54  1  0  0  0  0
 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71306421

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1000

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6PAAAAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBAAAAHgAACAAADXzhmAYyBoMAAgCIAqBSAAICAAAgIAAIiAHOCMgJNzaKkTKEcAAn4BEJmQf+/veugAABAAAYAADAAAYQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,4aR,11S,11aR,12S)-3-acetyl-1-(dimethylamino)-4,4a,6,7,11,12-hexahydroxy-11-methyl-1,11a,12,12a-tetrahydrotetracene-2,5-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,4aR,11S,11aR,12S)-3-acetyl-1-(dimethylamino)-4,4a,6,7,11,12-hexahydroxy-11-methyl-1,11a,12,12a-tetrahydrotetracene-2,5-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,4<I>a</I><I>R</I>,11<I>S</I>,11<I>a</I><I>R</I>,12<I>S</I>)-3-acetyl-1-(dimethylamino)-4,4<I>a</I>,6,7,11,12-hexahydroxy-11-methyl-1,11<I>a</I>,12,12<I>a</I>-tetrahydrotetracene-2,5-dione

> <PUBCHEM_IUPAC_NAME>
(1S,4aR,11S,11aR,12S)-3-acetyl-1-(dimethylamino)-4,4a,6,7,11,12-hexahydroxy-11-methyl-1,11a,12,12a-tetrahydrotetracene-2,5-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,4aR,11S,11aR,12S)-1-(dimethylamino)-3-ethanoyl-11-methyl-4,4a,6,7,11,12-hexakis(oxidanyl)-1,11a,12,12a-tetrahydrotetracene-2,5-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,4aR,11S,11aR,12S)-3-acetyl-1-(dimethylamino)-4,4a,6,7,11,12-hexahydroxy-11-methyl-1,11a,12,12a-tetrahydrotetracene-2,5-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25NO9/c1-8(25)11-18(28)16(24(3)4)15-19(29)14-13(21(31)23(15,33)20(11)30)17(27)12-9(22(14,2)32)6-5-7-10(12)26/h5-7,14-16,19,26-27,29-30,32-33H,1-4H3/t14-,15?,16+,19+,22-,23-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IEXLMWZQCURUMB-GGJMGRRSSA-N

> <PUBCHEM_XLOGP3>
-1.3

> <PUBCHEM_EXACT_MASS>
459.15293138

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25NO9

> <PUBCHEM_MOLECULAR_WEIGHT>
459.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=C(C2(C(C(C3C(=C(C4=C(C3(C)O)C=CC=C4O)O)C2=O)O)C(C1=O)N(C)C)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=C([C@@]2(C([C@H]([C@H]3C(=C(C4=C([C@@]3(C)O)C=CC=C4O)O)C2=O)O)[C@@H](C1=O)N(C)C)O)O

> <PUBCHEM_CACTVS_TPSA>
176

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
459.15293138

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
15  10  5
11  13  3
12  35  5
14  2  5
20  25  8
20  26  8
25  29  8
26  31  8
29  32  8
16  3  6
31  32  8

$$$$