71198301
  -OEChem-04192415452D

 52 55  0     1  0  0  0  0  0999 V2000
    6.9338   -1.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678    1.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    2.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8427    2.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822    2.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -0.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5194    2.5661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075    2.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854   -1.5462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357    1.0159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678   -0.0116    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7998   -0.0116    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9338   -0.5116    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0678    0.9884    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6938   -0.5462    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7998    0.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738   -0.5462    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9338    1.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738    1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5998   -0.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6938    1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -0.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5998    1.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    1.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -1.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5310   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5310    1.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    1.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4748   -0.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4748    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252   -2.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4650   -2.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6047    0.2984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7950   -0.6315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3969   -0.8216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2277   -0.8614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7149   -0.8489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6750   -2.1661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3022   -1.5533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4707   -1.8216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6693    2.4634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7259   -1.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5238   -1.2092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2334    2.5814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2155    2.8392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0105   -0.3661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0105    1.3430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528    2.8823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334    0.3959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9317   -2.8823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 41  1  0  0  0  0
  2 14  1  0  0  0  0
  2 42  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  1  0  0  0  0
  4 45  1  0  0  0  0
  5 21  1  0  0  0  0
  5 46  1  0  0  0  0
  6 22  2  0  0  0  0
  7 27  1  0  0  0  0
  7 49  1  0  0  0  0
  8 28  2  0  0  0  0
  9 17  1  0  0  0  0
  9 31  1  0  0  0  0
  9 43  1  0  0  0  0
 10 28  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  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 33  1  0  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 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 25  1  0  0  0  0
 15 36  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 37  1  0  0  0  0
 19 24  2  0  0  0  0
 20 23  2  0  0  0  0
 20 26  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 29  2  0  0  0  0
 26 44  1  0  0  0  0
 27 30  2  0  0  0  0
 29 30  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
 31 32  3  0  0  0  0
 32 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71198301

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1020

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBAAAAHgAQCAAADXzhmAYyBoLAAgDICqFSEAKCAAAgIAAIiIHOCMgJNz6KkTKEcAAn8BEJmQf+7vSugAABAAAYAADAAAYQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(ethynylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-(ethynylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(ethynylamino)-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

> <PUBCHEM_IUPAC_NAME>
4-(ethynylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(ethynylamino)-6-methyl-1,5,10,11,12a-pentakis(oxidanyl)-3,12-bis(oxidanylidene)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(ethynylamino)-1,5,10,11,12a-pentahydroxy-3,12-diketo-6-methyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20N2O8/c1-3-24-15-14-17(27)10-7(2)8-5-4-6-9(25)11(8)16(26)12(10)19(29)22(14,32)20(30)13(18(15)28)21(23)31/h1,4-7,10,14-15,17,24-27,30,32H,2H3,(H2,23,31)

> <PUBCHEM_IUPAC_INCHIKEY>
OMZAWBYSGWZQEX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.2

> <PUBCHEM_EXACT_MASS>
440.12196560

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20N2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
440.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)NC#C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)NC#C)O

> <PUBCHEM_CACTVS_TPSA>
190

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.12196560

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

> <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>
13  1  3
11  13  3
12  16  3
15  25  3
14  2  3
20  23  8
20  26  8
23  27  8
26  29  8
27  30  8
29  30  8
17  9  3

$$$$