5323583
  -OEChem-05092401072D

 59 62  0     0  0  0  0  0  0999 V2000
   12.9952    0.2779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0029    2.2779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2593   -0.7154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7876   -2.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5196   -2.7087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7953   -0.7021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    0.2874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6709    1.7946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.3221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991    0.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5273   -0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    0.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6594   -1.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    0.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3914   -1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    1.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2632    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4030    1.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    2.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1311    0.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6555   -2.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2709    2.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1350    1.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8632    0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0068    3.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2571   -1.0100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0793   -1.7478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9271   -1.5242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7035   -0.6764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4708    2.1549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8672    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0218    2.9767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1352    2.1066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2090    2.1025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2733    2.9045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7852   -3.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1711    0.2364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4013    1.0825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5552    1.3127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6268    3.2755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0092    3.8979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3868    3.2802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569    3.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.9421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169    3.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 35  1  0  0  0  0
  2 32  1  0  0  0  0
  2 36  1  0  0  0  0
  3 24  2  0  0  0  0
  4 34  1  0  0  0  0
  4 37  1  0  0  0  0
  5 28  1  0  0  0  0
  5 50  1  0  0  0  0
  6 28  2  0  0  0  0
  7 29  2  0  0  0  0
  8 30  2  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 38  1  0  0  0  0
 10 19  2  0  0  0  0
 10 21  1  0  0  0  0
 11 16  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 33  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 17 28  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 23  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 29  1  0  0  0  0
 22 26  1  0  0  0  0
 22 30  1  0  0  0  0
 23 26  2  0  0  0  0
 23 42  1  0  0  0  0
 24 27  1  0  0  0  0
 25 31  2  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 32  2  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 31 32  1  0  0  0  0
 31 47  1  0  0  0  0
 33 34  2  0  0  0  0
 35 51  1  0  0  0  0
 35 52  1  0  0  0  0
 35 53  1  0  0  0  0
 36 54  1  0  0  0  0
 36 55  1  0  0  0  0
 36 56  1  0  0  0  0
 37 57  1  0  0  0  0
 37 58  1  0  0  0  0
 37 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5323583

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1310

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7vAAAAAAAAAAAAAAAAAAAAAAAAAAsQIEAAAAAAACBgAAAHgAQCAAADAyBngIyiJLIFgCoA6TyTAKCiCAnIiAImCHwZNgKZPrA9LWUMYhkwAHY+ce5zaCeAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4E)-5-amino-6-(7-amino-6-methoxy-5,8-dioxo-2-quinolyl)-4-(4,5-dimethoxy-6-oxo-cyclohexa-2,4-dien-1-ylidene)-3-methyl-1H-pyridine-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4E)-5-amino-6-(7-amino-6-methoxy-5,8-dioxo-2-quinolinyl)-4-(4,5-dimethoxy-6-oxo-1-cyclohexa-2,4-dienylidene)-3-methyl-1H-pyridine-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>E</I>)-5-amino-6-(7-amino-6-methoxy-5,8-dioxoquinolin-2-yl)-4-(4,5-dimethoxy-6-oxocyclohexa-2,4-dien-1-ylidene)-3-methyl-1<I>H</I>-pyridine-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(4E)-5-amino-6-(7-amino-6-methoxy-5,8-dioxoquinolin-2-yl)-4-(4,5-dimethoxy-6-oxocyclohexa-2,4-dien-1-ylidene)-3-methyl-1H-pyridine-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4E)-5-azanyl-6-[7-azanyl-6-methoxy-5,8-bis(oxidanylidene)quinolin-2-yl]-4-(4,5-dimethoxy-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)-3-methyl-1H-pyridine-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4E)-5-amino-6-(7-amino-5,8-diketo-6-methoxy-2-quinolyl)-4-(6-keto-4,5-dimethoxy-cyclohexa-2,4-dien-1-ylidene)-3-methyl-1H-pyridine-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,29H,26-27H2,1-4H3,(H,33,34)/b14-10+

> <PUBCHEM_IUPAC_INCHIKEY>
DLWOTOMWYCRPLK-GXDHUFHOSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
506.14376367

> <PUBCHEM_MOLECULAR_FORMULA>
C25H22N4O8

> <PUBCHEM_MOLECULAR_WEIGHT>
506.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(NC(=C(C1=C2C=CC(=C(C2=O)OC)OC)N)C3=NC4=C(C=C3)C(=O)C(=C(C4=O)N)OC)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC\1=C(NC(=C(/C1=C/2\C=CC(=C(C2=O)OC)OC)N)C3=NC4=C(C=C3)C(=O)C(=C(C4=O)N)OC)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
193

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
506.14376367

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  19  8
10  21  8
19  23  8
21  22  8
22  26  8
23  26  8

$$$$