71315596
  -OEChem-04262404342D

 50 53  0     1  0  0  0  0  0999 V2000
    6.0678    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1837   -1.8835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    2.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8427    2.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822    2.0575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5194    2.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075    2.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854   -2.0117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357    0.5504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678   -0.4771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7998   -0.4771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9338   -0.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678    0.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6938   -1.0117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7998    0.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738   -1.0117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9338    1.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5998   -0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738    1.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6938    1.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5998    0.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1838   -1.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    0.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5310   -1.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5310    1.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4748   -0.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4748    0.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743   -1.3270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7933   -1.3270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5353   -1.4520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3323   -1.4520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7149   -1.3145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6505   -1.5557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8676   -2.4052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7171   -2.1881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6693    1.9979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6521   -2.3279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7259   -2.3154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8675   -2.4168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5238   -1.6748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2334    2.1159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2155    2.3737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0105   -0.8316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0105    0.8775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528    2.4168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334   -0.0696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  6  0  0  0
  1 39  1  0  0  0  0
 15  2  1  1  0  0  0
  2 42  1  0  0  0  0
  3 18  2  0  0  0  0
  4 20  1  0  0  0  0
  4 44  1  0  0  0  0
  5 21  1  0  0  0  0
  5 45  1  0  0  0  0
  6 22  2  0  0  0  0
  7 27  1  0  0  0  0
  7 48  1  0  0  0  0
  8 28  2  0  0  0  0
 17  9  1  1  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 28  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 31  1  6  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  6  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 19  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 17 35  1  0  0  0  0
 19 23  2  0  0  0  0
 19 26  1  0  0  0  0
 20 25  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 27  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 26 43  1  0  0  0  0
 27 30  2  0  0  0  0
 29 30  1  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71315596

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
926

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBAAAAHgAQCAAADWzBmAQyBoBAAgCIAqFSEAKCAAAgIAAIiIHGCMgJJz6KkRKAcAAn8BEJmQf+/vWugAABAAAYAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4R,4aS,5aS,6S,12aR)-4-amino-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(4R,4aS,5aS,6S,12aR)-4-amino-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

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

> <PUBCHEM_IUPAC_NAME>
(4R,4aS,5aS,6S,12aR)-4-amino-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4R,4aS,5aS,6S,12aR)-4-amino-1,6,10,11,12a-pentahydroxy-3,12-diketo-6-methyl-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N2O8/c1-19(29)6-3-2-4-9(23)10(6)14(24)11-7(19)5-8-13(21)15(25)12(18(22)28)17(27)20(8,30)16(11)26/h2-4,7-8,13,23-24,27,29-30H,5,21H2,1H3,(H2,22,28)/t7-,8-,13+,19+,20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LOBRISOPZPWKQW-AWFHZVIGSA-N

> <PUBCHEM_XLOGP3>
-2.9

> <PUBCHEM_EXACT_MASS>
416.12196560

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20N2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
416.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]1([C@H]2C[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)O

> <PUBCHEM_CACTVS_TPSA>
204

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.12196560

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
308

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  1  6
11  31  6
12  32  6
19  23  8
19  26  8
15  2  5
23  27  8
26  29  8
27  30  8
29  30  8
17  9  5

$$$$