5360491
  -OEChem-04192423032D

 67 71  0     0  0  0  0  0  0999 V2000
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   10.4073    2.2930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394    3.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1786    1.4222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3996    4.2930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    2.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926   -3.5977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1888   -0.7514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150    1.2730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150    0.7830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2049   -1.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2049   -3.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0830    0.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9809   -1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9889   -0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9471    1.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2112    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8073    2.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714    3.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6753    2.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8035    3.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709   -5.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3432    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2714    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3957    5.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6793    0.9609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6914    3.7787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8013    4.0775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5835    2.2606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8071    3.1084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9593    3.3320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0157    5.2953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934    5.9130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7758    5.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 34  1  0  0  0  0
  2 21  2  0  0  0  0
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  3 39  1  0  0  0  0
  4 35  1  0  0  0  0
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 37 38  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
5360491

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1460

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAQAAAAAsQIEAAAAAAECBgAAAHgAQCAAADAyBngIziJLIFgCoA6TyTAKCiCAlIiAImCHwZNiKZPrA9LWUMYhk0APY+ce4yaAeAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4Z)-5-amino-4-(4,5-dimethoxy-6-oxo-cyclohexa-2,4-dien-1-ylidene)-6-(4-methoxy-2,2-dimethyl-5-oxo-3H-imidazo[4,5-h]quinolin-8-yl)-3-methyl-1H-pyridine-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4Z)-5-amino-4-(4,5-dimethoxy-6-oxo-1-cyclohexa-2,4-dienylidene)-6-(4-methoxy-2,2-dimethyl-5-oxo-3H-imidazo[4,5-h]quinolin-8-yl)-3-methyl-1H-pyridine-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>Z</I>)-5-amino-4-(4,5-dimethoxy-6-oxocyclohexa-2,4-dien-1-ylidene)-6-(4-methoxy-2,2-dimethyl-5-oxo-3<I>H</I>-imidazo[4,5-h]quinolin-8-yl)-3-methyl-1<I>H</I>-pyridine-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(4Z)-5-amino-4-(4,5-dimethoxy-6-oxocyclohexa-2,4-dien-1-ylidene)-6-(4-methoxy-2,2-dimethyl-5-oxo-3H-imidazo[4,5-h]quinolin-8-yl)-3-methyl-1H-pyridine-2-carboxylic acid

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4Z)-5-amino-4-(6-keto-4,5-dimethoxy-cyclohexa-2,4-dien-1-ylidene)-6-(5-keto-4-methoxy-2,2-dimethyl-3H-imidazo[4,5-h]quinolin-8-yl)-3-methyl-1H-pyridine-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H27N5O7/c1-11-16(12-8-10-15(38-4)25(39-5)23(12)34)17(29)20(31-18(11)27(36)37)14-9-7-13-19(30-14)21-22(26(40-6)24(13)35)33-28(2,3)32-21/h7-10,31,33H,29H2,1-6H3,(H,36,37)/b16-12-

> <PUBCHEM_IUPAC_INCHIKEY>
OZNZMGWKQNQBII-VBKFSLOCSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
545.19104822

> <PUBCHEM_MOLECULAR_FORMULA>
C28H27N5O7

> <PUBCHEM_MOLECULAR_WEIGHT>
545.5

> <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(=C5C4=NC(N5)(C)C)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(=C5C4=NC(N5)(C)C)OC)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
175

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
545.19104822

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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  16  8
10  22  8
16  19  8
19  24  8
22  25  8
24  25  8

$$$$