71198378
  -OEChem-05042419202D

 53 56  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
    9.1837    1.4180    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
    8.1838    1.4064    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
   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
    5.7149    0.8489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7171    1.7226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8676    1.9397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6505    1.0902    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
    5.6692   -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
    8.8675    1.9513    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
    4.2335   -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 14  1  0  0  0  0
  1 41  1  0  0  0  0
  2 15  1  0  0  0  0
  2 42  1  0  0  0  0
  3 16  1  0  0  0  0
  3 44  1  0  0  0  0
  4 19  2  0  0  0  0
  5 20  1  0  0  0  0
  5 46  1  0  0  0  0
  6 22  1  0  0  0  0
  6 47  1  0  0  0  0
  7 23  2  0  0  0  0
  8 28  1  0  0  0  0
  8 50  1  0  0  0  0
  9 29  2  0  0  0  0
 10 18  1  0  0  0  0
 10 32  1  0  0  0  0
 10 43  1  0  0  0  0
 11 29  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  1  0  0  0  0
 18 37  1  0  0  0  0
 20 26  2  0  0  0  0
 21 24  2  0  0  0  0
 21 27  1  0  0  0  0
 22 24  1  0  0  0  0
 23 26  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  1  0  0  0  0
 27 30  2  0  0  0  0
 27 45  1  0  0  0  0
 28 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
 32 33  3  0  0  0  0
 33 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71198378

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1070

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBAAAAHgAQCAAADXzhmAYyBoLAAgDICqFSEAKCAAAgIAAIiIHOCMgJNz6KkTKEcAAn8BEJmQf+/veugAABAAAYAADAAAYQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(ethynylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-(ethynylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(ethynylamino)-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

> <PUBCHEM_IUPAC_NAME>
4-(ethynylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(ethynylamino)-6-methyl-1,5,6,10,11,12a-hexakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(ethynylamino)-1,5,6,10,11,12a-hexahydroxy-3,12-diketo-6-methyl-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20N2O9/c1-3-24-14-13-17(28)12-10(15(26)9-7(21(12,2)32)5-4-6-8(9)25)18(29)22(13,33)19(30)11(16(14)27)20(23)31/h1,4-6,12-14,17,24-26,28,30,32-33H,2H3,(H2,23,31)

> <PUBCHEM_IUPAC_INCHIKEY>
YPIHYUACISQZNC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-1.1

> <PUBCHEM_EXACT_MASS>
456.11688022

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20N2O9

> <PUBCHEM_MOLECULAR_WEIGHT>
456.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)NC#C)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)NC#C)O)O

> <PUBCHEM_CACTVS_TPSA>
211

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
456.11688022

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
14  1  3
18  10  3
12  14  3
13  17  3
15  2  3
21  24  8
21  27  8
24  28  8
27  30  8
28  31  8
16  3  3
30  31  8

$$$$