59109061
  -OEChem-04182422312D

 53 56  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   -1.9246    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
    4.6839    1.9818    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
    8.6822    2.1100    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
   10.5194    2.1530    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
    6.0678   -0.4246    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0678    0.5754    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1738   -0.9593    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9338   -0.9246    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7998   -0.4246    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2678   -0.4455    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2678    0.5962    0.0000 C   0  0  3  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
    6.9338    1.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    0.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6938   -0.9593    0.0000 C   0  0  0  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
    3.4037    1.0995    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
    4.3252   -2.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -1.9592    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
   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
    6.6047   -0.1146    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
    6.3969   -1.2346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7950   -1.0446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302   -0.1365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302    0.2872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7259   -2.2630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7578    2.1123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4707   -2.2346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8656   -0.6409    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
    8.1417   -2.2630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2155   -2.2754    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
    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
    9.2155    2.4261    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
  1 12  1  0  0  0  0
  1 39  1  0  0  0  0
  2 14  1  0  0  0  0
  2 40  1  0  0  0  0
  3 16  1  0  0  0  0
  3 41  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  2  0  0  0  0
  6 22  1  0  0  0  0
  6 50  1  0  0  0  0
  7 23  2  0  0  0  0
  8 29  1  0  0  0  0
  8 53  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 38  1  0  0  0  0
 10 23  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 17 37  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  2  0  0  0  0
 21 24  1  0  0  0  0
 21 27  2  0  0  0  0
 22 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  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
 28 30  2  0  0  0  0
 28 47  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59109061

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
900

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAADBAAAAHgAQCAAADXzhmAYyBoLAAgCIAqFSEAICAAAgIAAIiIFOCMgKNz6KkRKEcAAn8BEYmQf+//fugAABAAAYAADCAAaUADQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,5,10,11,12a-pentahydroxy-4-(methylamino)-6-methylene-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
3,5,10,11,12a-pentahydroxy-4-(methylamino)-6-methylene-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide

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

> <PUBCHEM_IUPAC_NAME>
3,5,10,11,12a-pentahydroxy-4-(methylamino)-6-methylidene-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(methylamino)-6-methylidene-3,5,10,11,12a-pentakis(oxidanyl)-1,12-bis(oxidanylidene)-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,5,10,11,12a-pentahydroxy-1,12-diketo-4-(methylamino)-6-methylene-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22N2O8/c1-6-7-4-3-5-8(24)10(7)15(25)11-9(6)16(26)13-14(23-2)17(27)12(20(22)30)19(29)21(13,31)18(11)28/h3-5,9,12-14,16-17,23-27,31H,1H2,2H3,(H2,22,30)

> <PUBCHEM_IUPAC_INCHIKEY>
FNBXPNVAVIXEHU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.4

> <PUBCHEM_EXACT_MASS>
430.13761566

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22N2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
430.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC1C2C(C3C(=C)C4=C(C(=CC=C4)O)C(=C3C(=O)C2(C(=O)C(C1O)C(=O)N)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC1C2C(C3C(=C)C4=C(C(=CC=C4)O)C(=C3C(=O)C2(C(=O)C(C1O)C(=O)N)O)O)O

> <PUBCHEM_CACTVS_TPSA>
190

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.13761566

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

> <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  3
11  13  3
15  21  3
17  23  3
14  2  3
24  25  8
24  28  8
25  29  8
28  30  8
29  31  8
16  3  3
30  31  8
13  9  3

$$$$