59103721
  -OEChem-05092407232D

 58 61  0     1  0  0  0  0  0999 V2000
    6.0678    1.5754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    2.0754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1837   -1.8310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8427    2.0536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822    2.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -0.9488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5194    2.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075    2.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854   -1.9592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357    0.6029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -0.4246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0678   -0.4246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0678    0.5754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7998    0.5754    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9338   -0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    1.0754    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6938   -0.9593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1738   -0.9593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6938    1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738    1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5998   -0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5998    0.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1838   -1.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    0.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5310   -1.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5310    1.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252   -2.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572   -2.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    1.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4748   -0.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4748    0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7933   -1.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743   -1.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3391    0.2695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5353   -1.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3323   -1.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4707    1.3854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7149   -1.2620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6505   -1.5033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8676   -2.3528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7171   -2.1357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6693    2.0503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4707    2.3854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8675   -2.3644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5238   -1.6223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2334    2.1683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0090   -1.9359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7919   -2.7854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414   -3.0025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7534   -2.9897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5976   -2.7530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3609   -1.9087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0105   -0.7792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0105    0.9299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528    2.4692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334   -0.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  1 43  1  0  0  0  0
  2 16  1  0  0  0  0
  2 44  1  0  0  0  0
 17  3  1  1  0  0  0
  3 45  1  0  0  0  0
  4 20  1  0  0  0  0
  4 47  1  0  0  0  0
  5 19  2  0  0  0  0
  6 23  2  0  0  0  0
  7 27  1  0  0  0  0
  7 56  1  0  0  0  0
  8 30  2  0  0  0  0
 18  9  1  6  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 57  1  0  0  0  0
 10 58  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 33  1  6  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 34  1  6  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 21  1  0  0  0  0
 17 24  1  0  0  0  0
 18 23  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  1  0  0  0  0
 20 25  2  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 25  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  2  0  0  0  0
 26 46  1  0  0  0  0
 27 32  2  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 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 31 32  1  0  0  0  0
 31 54  1  0  0  0  0
 32 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59103721

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
902

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAADBAAAAHgAQCAAADXzhmAYyBoNAAgCIAqFSEACCAAAkIAAIiAGOCMgJNj6KlTKEcUAn4BEJmQf+/PfOgAABAAAYAADAAAYAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-1,6,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-1,6,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>S</I>,4<I>a</I><I>S</I>,5<I>a</I><I>S</I>,6<I>S</I>,12<I>a</I><I>S</I>)-4-(dimethylamino)-1,6,10,12,12<I>a</I>-pentahydroxy-6-methyl-3,11-dioxo-4,4<I>a</I>,5,5<I>a</I>,11<I>a</I>,12-hexahydrotetracene-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-1,6,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-6-methyl-1,6,10,12,12a-pentakis(oxidanyl)-3,11-bis(oxidanylidene)-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-1,6,10,12,12a-pentahydroxy-3,11-diketo-6-methyl-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,13,15,18,25,28-29,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,13?,15-,18?,21+,22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SESOJBLVICGNTL-OZARZCEWSA-N

> <PUBCHEM_XLOGP3_AA>
-0.3

> <PUBCHEM_EXACT_MASS>
446.16891579

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26N2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
446.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2CC3C(C(=O)C(=C(C3(C(C2C(=O)C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(C2C(=O)C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O

> <PUBCHEM_CACTVS_TPSA>
182

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
446.16891579

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  6
11  33  6
12  34  6
14  19  3
16  2  3
21  22  8
21  26  8
22  27  8
26  31  8
27  32  8
17  3  5
31  32  8
18  9  6

$$$$