54746502
  -OEChem-05092407342D

 70 70  0     1  0  0  0  0  0999 V2000
    0.0000    5.5373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9793    4.6352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1133    8.1352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9793    8.6352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8882    8.6135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7277    8.6698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4492    5.6111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5649    8.7129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530    8.6594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9168    0.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0507   11.0746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2309    4.6006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812    7.1627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1133    6.1352    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8453    6.1352    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9793    5.6352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1133    7.1352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2193    5.6006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7392    5.6006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8453    7.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9793    7.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2193    7.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6453    6.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3132    6.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7392    7.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3132    7.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6453    7.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7277    4.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5765    5.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3707    4.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    4.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5765    7.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4492    7.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5203    6.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5203    7.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0507    0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1847    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1180    5.5153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3846    6.4411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5162    5.3252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854    5.2854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2732    5.2854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1077    4.6078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7205    3.9807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3476    4.5935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5162    4.3252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7147    8.6102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5693    4.9376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0545    4.6240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8374    3.7745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6869    3.5574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7989    3.5702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6431    3.8069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4064    4.6512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2789    8.7282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2610    8.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0560    5.7807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0560    7.4898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0455    7.4748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5788    6.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0982    9.0291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6522    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4493    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4947    1.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6478    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8747    0.4380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4537    0.6649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5877   11.3846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5138   11.3846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    5.5373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 70  1  0  0  0  0
  2 16  1  0  0  0  0
  2 46  1  0  0  0  0
 17  3  1  6  0  0  0
  3 47  1  0  0  0  0
  4 21  2  0  0  0  0
  5 22  1  0  0  0  0
  5 55  1  0  0  0  0
  6 25  1  0  0  0  0
  6 56  1  0  0  0  0
  7 24  2  0  0  0  0
  8 32  1  0  0  0  0
  8 61  1  0  0  0  0
  9 33  2  0  0  0  0
 10 36  1  0  0  0  0
 10 67  1  0  0  0  0
 11 68  1  0  0  0  0
 11 69  1  0  0  0  0
 18 12  1  6  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 33  1  0  0  0  0
 13 59  1  0  0  0  0
 13 60  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 24  1  0  0  0  0
 18 41  1  0  0  0  0
 19 23  1  0  0  0  0
 19 28  1  6  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 23 29  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 33  1  0  0  0  0
 27 32  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 34  2  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 32 35  2  0  0  0  0
 34 35  1  0  0  0  0
 34 57  1  0  0  0  0
 35 58  1  0  0  0  0
 36 37  1  0  0  0  0
 36 62  1  0  0  0  0
 36 63  1  0  0  0  0
 37 64  1  0  0  0  0
 37 65  1  0  0  0  0
 37 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54746502

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
958

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7PAAEAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBAAAAHgAQCAAADXzhmAYyBoNAAgCIAqFSEAKCAAAgIAAIiAHOCMgJNz6KkTKEcAAn4BEJmQf+7vSugAABAAAYAADAAAYQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethanol;hydrate;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethanol;hydrate;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>S</I>,5<I>S</I>,6<I>R</I>,12<I>a</I><I>R</I>)-4-(dimethylamino)-1,5,10,11,12<I>a</I>-pentahydroxy-6-methyl-3,12-dioxo-4<I>a</I>,5,5<I>a</I>,6-tetrahydro-4<I>H</I>-tetracene-2-carboxamide;ethanol;hydrate;hydrochloride

> <PUBCHEM_IUPAC_NAME>
(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethanol;hydrate;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4S,5S,6R,12aR)-4-(dimethylamino)-6-methyl-1,5,10,11,12a-pentakis(oxidanyl)-3,12-bis(oxidanylidene)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethanol;hydrate;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-diketo-6-methyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethanol;hydrate;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24N2O8.C2H6O.ClH.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;1-2-3;;/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31);3H,2H2,1H3;1H;1H2/t7-,10?,14?,15-,17-,22-;;;/m0.../s1

> <PUBCHEM_IUPAC_INCHIKEY>
DWBSXBGBGHKWOT-BEQNREIPSA-N

> <PUBCHEM_EXACT_MASS>
544.1823729

> <PUBCHEM_MOLECULAR_FORMULA>
C24H33ClN2O10

> <PUBCHEM_MOLECULAR_WEIGHT>
545.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCO.CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.O.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCO.C[C@@H]1C2[C@@H](C3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.O.Cl

> <PUBCHEM_CACTVS_TPSA>
203

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
544.1823729

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  12  6
14  16  3
15  20  3
19  28  6
23  27  8
23  29  8
27  32  8
29  34  8
17  3  6
32  35  8
34  35  8

$$$$