70475945
  -OEChem-05092405132D

 71 71  0     1  0  0  0  0  0999 V2000
    8.0508    4.3939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848    0.8939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3007    4.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0508    0.3939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9597    0.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7992    0.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5207    3.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6365    0.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5245    0.3697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9883    9.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1223    7.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1223   11.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3024    4.4284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    1.8664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848    2.8939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9168    2.8939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0508    3.3939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1848    1.8939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2909    3.4285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8108    3.4285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9168    1.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0508    1.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2909    1.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7169    2.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3848    2.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8108    1.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3848    1.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3008    4.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7169    1.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6480    3.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4422    4.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1742    4.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6480    1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5207    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5918    2.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5918    1.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2562    9.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1223    8.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9209    2.4689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9103    3.7438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5139    3.7039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8319    3.7312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8341    4.6049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9846    4.8220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7675    3.9725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5878    4.7039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7862    0.4189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9846    4.8336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6408    4.0916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7584    5.4718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9089    5.2546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1260    4.4051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4779    4.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7146    5.2222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8704    5.4589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3505    0.3009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3325    0.0431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1275    3.2484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1275    1.5393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170    1.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6504    2.4864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1698    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5662    9.5518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7193    9.3249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9462    8.4780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5252    8.7049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    6.1075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6592   11.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5853   11.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  1  0  0  0
  1 47  1  0  0  0  0
 19  2  1  1  0  0  0
  2 48  1  0  0  0  0
 21  3  1  6  0  0  0
  3 49  1  0  0  0  0
  4 23  2  0  0  0  0
  5 24  1  0  0  0  0
  5 57  1  0  0  0  0
  6 27  1  0  0  0  0
  6 58  1  0  0  0  0
  7 26  2  0  0  0  0
  8 34  1  0  0  0  0
  8 63  1  0  0  0  0
  9 35  2  0  0  0  0
 10 39  1  0  0  0  0
 10 67  1  0  0  0  0
 11 39  2  0  0  0  0
 12 68  1  0  0  0  0
 12 69  1  0  0  0  0
 13 70  1  0  0  0  0
 13 71  1  0  0  0  0
 20 14  1  1  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 35  1  0  0  0  0
 15 61  1  0  0  0  0
 15 62  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 40  1  1  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 41  1  1  0  0  0
 18 42  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 26  1  0  0  0  0
 20 43  1  0  0  0  0
 21 25  1  0  0  0  0
 21 29  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 30  2  0  0  0  0
 25 31  1  0  0  0  0
 26 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 35  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 30 34  1  0  0  0  0
 31 36  2  0  0  0  0
 31 50  1  0  0  0  0
 32 51  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
 33 54  1  0  0  0  0
 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
 34 37  2  0  0  0  0
 36 37  1  0  0  0  0
 36 59  1  0  0  0  0
 37 60  1  0  0  0  0
 38 39  1  0  0  0  0
 38 64  1  0  0  0  0
 38 65  1  0  0  0  0
 38 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70475945

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1030

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
10

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7PAAAAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBAAAAHgAQCAAADXzhmAYyDoNAAgCIAqHSGAKCAAAgIAAIiAHOCMgJNz6KkTKEcAAn4BEJmQf+/veugAABAAAYAADAAAYQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;acetic acid;dihydrate

> <PUBCHEM_IUPAC_CAS_NAME>
(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;acetic acid;dihydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>S</I>,4<I>a</I><I>R</I>,5<I>S</I>,5<I>a</I><I>R</I>,6<I>S</I>,12<I>a</I><I>R</I>)-4-(dimethylamino)-1,5,6,10,11,12<I>a</I>-hexahydroxy-6-methyl-3,12-dioxo-4,4<I>a</I>,5,5<I>a</I>-tetrahydrotetracene-2-carboxamide;acetic acid;dihydrate

> <PUBCHEM_IUPAC_NAME>
(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;acetic acid;dihydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-6-methyl-1,5,6,10,11,12a-hexakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;ethanoic acid;dihydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-3,12-diketo-6-methyl-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;acetic acid;dihydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24N2O9.C2H4O2.2H2O/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;1-2(3)4;;/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);1H3,(H,3,4);2*1H2/t12-,13-,14+,17+,21-,22+;;;/m1.../s1

> <PUBCHEM_IUPAC_INCHIKEY>
SSETXDRSDWMDBA-QLIALXNNSA-N

> <PUBCHEM_EXACT_MASS>
556.19043908

> <PUBCHEM_MOLECULAR_FORMULA>
C24H32N2O13

> <PUBCHEM_MOLECULAR_WEIGHT>
556.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)O.CC1(C2C(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.O.O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)O.C[C@@]1([C@H]2[C@@H]([C@H]3[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.O.O

> <PUBCHEM_CACTVS_TPSA>
241

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
556.19043908

> <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>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  1  5
20  14  5
16  40  5
17  41  5
19  2  5
25  30  8
25  31  8
21  3  6
30  34  8
31  36  8
34  37  8
36  37  8

$$$$