16422916
  -OEChem-05092417352D

 52 56  0     0  0  0  0  0  0999 V2000
    3.7817    1.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    3.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981    3.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    4.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424   -1.4766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9260   -0.6719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.6718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.7065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.1510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424    0.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6530   -2.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6530    1.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    1.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9852   -3.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6315   -2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    2.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    3.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2958   -4.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9422   -3.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2744   -4.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    4.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981    4.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5460   -0.6719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2424    0.8908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8456    1.6727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    1.2760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -2.3265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331    1.5182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272    1.5182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.1610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3785   -3.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0456   -2.1719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8818   -4.5834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489   -3.7117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4670   -4.9175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8822    4.3282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    4.9482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6422    4.3282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4181    4.3282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981    4.9482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781    4.3282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 26  1  0  0  0  0
  2 32  1  0  0  0  0
  3 27  1  0  0  0  0
  3 33  1  0  0  0  0
  4 23  2  0  0  0  0
  5 28  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  7 14  1  0  0  0  0
  7 34  1  0  0  0  0
  8 13  2  0  0  0  0
  8 16  1  0  0  0  0
  9 16  1  0  0  0  0
  9 23  1  0  0  0  0
  9 38  1  0  0  0  0
 10 20  1  0  0  0  0
 10 23  1  0  0  0  0
 10 41  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 24  2  0  0  0  0
 18 25  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 21 26  2  0  0  0  0
 21 39  1  0  0  0  0
 22 27  2  0  0  0  0
 22 40  1  0  0  0  0
 24 29  1  0  0  0  0
 24 42  1  0  0  0  0
 25 30  2  0  0  0  0
 25 43  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 29 31  2  0  0  0  0
 29 44  1  0  0  0  0
 30 31  1  0  0  0  0
 30 45  1  0  0  0  0
 31 46  1  0  0  0  0
 32 47  1  0  0  0  0
 32 48  1  0  0  0  0
 32 49  1  0  0  0  0
 33 50  1  0  0  0  0
 33 51  1  0  0  0  0
 33 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16422916

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1140

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAQAAAAAwQIEAAAAAAECBAAAAHgAYAAAADAyBkAIzwILiBACoAqdydAKCDAEhIgAZqAFgZNiIIDLAmZWEIAhp1SLIyccYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-(3,5-dimethoxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)-6-methyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,6-triene-10,12-dione

> <PUBCHEM_IUPAC_CAS_NAME>
8-(3,5-dimethoxy-4-oxo-1-cyclohexa-2,5-dienylidene)-6-methyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,6-triene-10,12-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-6-methyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.0<SUP>3,7</SUP>]trideca-1(9),2,6-triene-10,12-dione

> <PUBCHEM_IUPAC_NAME>
8-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-6-methyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,6-triene-10,12-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-(3,5-dimethoxy-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)-6-methyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,6-triene-10,12-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-(4-keto-3,5-dimethoxy-cyclohexa-2,5-dien-1-ylidene)-6-methyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,6-triene-10,12-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H19N5O5/c1-11-16-17(12-9-14(32-2)19(29)15(10-12)33-3)18-20(25-23(31)26-22(18)30)24-21(16)28(27-11)13-7-5-4-6-8-13/h4-10,27H,1-3H3,(H2,25,26,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
HOKNGXPFBWWGFP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
445.13861872

> <PUBCHEM_MOLECULAR_FORMULA>
C23H19N5O5

> <PUBCHEM_MOLECULAR_WEIGHT>
445.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C(=C3C=C(C(=O)C(=C3)OC)OC)C4=C(NC(=O)NC4=O)N=C2N(N1)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2C(=C3C=C(C(=O)C(=C3)OC)OC)C4=C(NC(=O)NC4=O)N=C2N(N1)C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
445.13861872

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  20  8
10  23  8
11  12  8
11  13  8
12  15  8
15  16  8
15  20  8
18  24  8
18  25  8
24  29  8
25  30  8
29  31  8
30  31  8
8  13  8
8  16  8
9  16  8
9  23  8

$$$$