54677162
  -OEChem-05221320292D

 55 56  0     0  0  0  0  0  0999 V2000
    5.7755    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    5.6615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4048    3.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6728    3.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9349    4.1373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9349    6.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6728    6.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    4.6615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8067    4.6615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4048    6.1615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    4.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    4.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    5.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    4.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    4.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    6.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    4.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6728    4.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5388    4.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2708    4.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2708    5.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4048    4.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5388    5.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1648    4.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1648    6.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0708    4.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0708    5.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9311    3.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9311    7.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101    3.6865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072    3.6865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    3.6865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    3.6865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    5.5538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    6.2441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4732    5.1364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6762    5.1364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    4.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    6.6364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    6.6364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5422    3.6865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3392    3.6865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8067    5.2815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4048    6.7815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1576    3.5069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1576    6.8161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9418    2.8515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3111    3.1397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9287    2.5174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5511    3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5511    7.1880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9287    7.8056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3111    7.1832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7755    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 55  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 22  1  0  0  0  0
  3 48  1  0  0  0  0
  4 18  2  0  0  0  0
  5 26  1  0  0  0  0
  5 28  1  0  0  0  0
  6 27  1  0  0  0  0
  6 29  1  0  0  0  0
  7 23  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 44  1  0  0  0  0
 10 21  1  0  0  0  0
 10 23  1  0  0  0  0
 10 45  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
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 14 37  1  0  0  0  0
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 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  2  0  0  0  0
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 29 52  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
54677162

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
605

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAEAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBAAAAHgAQCAAADAzhmAYyxoPABgCIAiVSUACCCAAhIgAAiIEO7MgPJirM8JuHcCpm1hna+Qfw8D8OIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-6,7-dimethoxy-N-(3-morpholinopropyl)-2-oxo-1H-quinoline-3-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-6,7-dimethoxy-N-[3-(4-morpholinyl)propyl]-2-oxo-1H-quinoline-3-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-6,7-dimethoxy-N-(3-morpholin-4-ylpropyl)-2-oxo-1H-quinoline-3-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,7-dimethoxy-N-(3-morpholin-4-ylpropyl)-4-oxidanyl-2-oxidanylidene-1H-quinoline-3-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-2-keto-6,7-dimethoxy-N-(3-morpholinopropyl)-1H-quinoline-3-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H25N3O6.ClH/c1-26-14-10-12-13(11-15(14)27-2)21-19(25)16(17(12)23)18(24)20-4-3-5-22-6-8-28-9-7-22;/h10-11H,3-9H2,1-2H3,(H,20,24)(H2,21,23,25);1H

> <PUBCHEM_IUPAC_INCHIKEY>
MMOUKGVFFLRXKY-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
427.151013

> <PUBCHEM_MOLECULAR_FORMULA>
C19H26ClN3O6

> <PUBCHEM_MOLECULAR_WEIGHT>
427.87924

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=C(C(=O)N2)C(=O)NCCCN3CCOCC3)O)OC.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=C(C(=O)N2)C(=O)NCCCN3CCOCC3)O)OC.Cl

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
427.151013

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
29

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  21  8
10  23  8
19  22  8
19  23  8
20  21  8
20  22  8
20  24  8
21  25  8
24  26  8
25  27  8
26  27  8

$$$$