16422499
  -OEChem-05092414122D

 51 55  0     0  0  0  0  0  0999 V2000
    7.2622    3.0782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817    1.1127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    4.0782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424   -1.7266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9260   -0.9219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.9218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.9565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.4010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424   -0.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6530   -2.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6530    0.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    1.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9852   -3.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6315   -2.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    2.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    3.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2958   -4.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9422   -3.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2744   -4.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    4.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    4.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5460   -0.9219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2424    0.6408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8456    1.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    1.0260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331    1.2682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272    1.2682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3785   -3.2936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0456   -2.4219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -0.0890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272    2.8882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8818   -4.8334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489   -3.9617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4670   -5.1675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8822    4.0782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    4.6982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6422    4.0782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9741    5.1151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272    4.8882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3541    4.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 31  1  0  0  0  0
  2 19  2  0  0  0  0
  3 26  1  0  0  0  0
  3 32  1  0  0  0  0
  4 27  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  6 13  1  0  0  0  0
  6 33  1  0  0  0  0
  7 12  2  0  0  0  0
  7 16  1  0  0  0  0
  8 16  2  0  0  0  0
  8 27  1  0  0  0  0
  9 19  1  0  0  0  0
  9 27  1  0  0  0  0
  9 41  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 20 24  1  0  0  0  0
 20 37  1  0  0  0  0
 21 25  2  0  0  0  0
 21 38  1  0  0  0  0
 22 28  1  0  0  0  0
 22 39  1  0  0  0  0
 23 29  2  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 28 30  2  0  0  0  0
 28 43  1  0  0  0  0
 29 30  1  0  0  0  0
 29 44  1  0  0  0  0
 30 45  1  0  0  0  0
 31 46  1  0  0  0  0
 31 47  1  0  0  0  0
 31 48  1  0  0  0  0
 32 49  1  0  0  0  0
 32 50  1  0  0  0  0
 32 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16422499

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
959

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAQAAAAAwYIEAAAAAAECBQAAAHgAYAAAADAyBmAIzxoLiBACoAidydACCDAEhIgAZqAEm7NiNJirE+ZuEMCpk1TPK6QeQwLAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-(3,4-dimethoxyphenyl)-6-methyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),2,6,8-tetraene-10,12-dione

> <PUBCHEM_IUPAC_CAS_NAME>
8-(3,4-dimethoxyphenyl)-6-methyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),2,6,8-tetraene-10,12-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-(3,4-dimethoxyphenyl)-6-methyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.0<SUP>3,7</SUP>]trideca-1(13),2,6,8-tetraene-10,12-dione

> <PUBCHEM_IUPAC_NAME>
8-(3,4-dimethoxyphenyl)-6-methyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),2,6,8-tetraene-10,12-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-(3,4-dimethoxyphenyl)-6-methyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),2,6,8-tetraene-10,12-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-(3,4-dimethoxyphenyl)-6-methyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),2,6,8-tetraene-10,12-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H19N5O4/c1-12-17-18(13-9-10-15(31-2)16(11-13)32-3)19-20(25-23(30)26-22(19)29)24-21(17)28(27-12)14-7-5-4-6-8-14/h4-11,27H,1-3H3,(H,26,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
LXTJCDRIAOFQMH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
429.14370410

> <PUBCHEM_MOLECULAR_FORMULA>
C23H19N5O4

> <PUBCHEM_MOLECULAR_WEIGHT>
429.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C(=C3C(=O)NC(=O)N=C3N=C2N(N1)C4=CC=CC=C4)C5=CC(=C(C=C5)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2C(=C3C(=O)NC(=O)N=C3N=C2N(N1)C4=CC=CC=C4)C5=CC(=C(C=C5)OC)OC

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
429.14370410

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  11  8
10  12  8
10  13  8
11  14  8
14  16  8
14  19  8
15  20  8
15  21  8
17  22  8
17  23  8
20  24  8
21  25  8
22  28  8
23  29  8
24  26  8
25  26  8
28  30  8
29  30  8
5  12  8
5  6  8
6  13  8
7  12  8
7  16  8
8  16  8
8  27  8
9  19  8
9  27  8

$$$$