57281106
  -OEChem-05042420452D

 52 55  0     1  0  0  0  0  0999 V2000
   10.5194   -2.0023    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.6839    1.9818    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
    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  1  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
    6.9338   -0.9246    0.0000 C   0  0  0  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
    5.1738   -0.9593    0.0000 C   0  0  1  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
    8.6938   -0.9593    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
    4.2678    0.5962    0.0000 C   0  0  3  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
    8.6938    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
    3.4037    1.0995    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
   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
    6.0726   -1.0446    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
    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
    7.7950    1.1953    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
    8.2892   -1.4291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0874   -1.4383    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
    5.7578    2.1123    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
    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
   11.0528    2.4692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
 12  2  1  6  0  0  0
  2 41  1  0  0  0  0
  3 17  2  0  0  0  0
  4 19  2  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7 25  2  0  0  0  0
  8 29  1  0  0  0  0
  8 52  1  0  0  0  0
 16  9  1  6  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 25  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 32  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 15 36  1  0  0  0  0
 16 21  1  0  0  0  0
 16 37  1  0  0  0  0
 18 23  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 20 40  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 29  2  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
 27 47  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57281106

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
876

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAgAAAAAAAAAAAAAAAAAAAAAwYMGAAAAAAADBAAAAHgAwCAAADWzDmAQyBoNAAgCIAqFSEAICAAAkIAAIiAHOCMgIJj6KlDKEcUAm8BEImQe+3/PugAABAAAYAADAAAaEADQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-iodo-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-iodo-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>S</I>,12<I>a</I><I>S</I>)-4-(dimethylamino)-10,12<I>a</I>-dihydroxy-7-iodo-1,3,11,12-tetraoxo-4,4<I>a</I>,5,5<I>a</I>,6,11<I>a</I>-hexahydrotetracene-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
(4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-iodo-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4S,12aS)-4-(dimethylamino)-7-iodanyl-10,12a-bis(oxidanyl)-1,3,11,12-tetrakis(oxidanylidene)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-iodo-1,3,11,12-tetraketo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21IN2O7/c1-24(2)15-9-6-7-5-8-10(22)3-4-11(25)13(8)16(26)12(7)18(28)21(9,31)19(29)14(17(15)27)20(23)30/h3-4,7,9,12,14-15,25,31H,5-6H2,1-2H3,(H2,23,30)/t7?,9?,12?,14?,15-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SSBABZUGXOOVEK-YPOSXESTSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
540.03935

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21IN2O7

> <PUBCHEM_MOLECULAR_WEIGHT>
540.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1C2CC3CC4=C(C=CC(=C4C(=O)C3C(=O)C2(C(=O)C(C1=O)C(=O)N)O)O)I

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)[C@H]1C2CC3CC4=C(C=CC(=C4C(=O)C3C(=O)[C@@]2(C(=O)C(C1=O)C(=O)N)O)O)I

> <PUBCHEM_CACTVS_TPSA>
155

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
540.03935

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
11  14  3
13  18  3
15  22  3
12  2  6
20  25  3
23  24  8
23  28  8
24  29  8
28  30  8
29  31  8
30  31  8
16  9  6

$$$$