54738260
  -OEChem-04252423412D

 52 52  0     0  0  0  0  0  0999 V2000
    5.5538    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    4.1463    7.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161    6.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161    4.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    7.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    4.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3424    6.1634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7443    5.6634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    4.1634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    5.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6104    6.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2084    5.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3424    7.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802    5.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0123    5.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802    4.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    6.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    6.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0745    6.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2084    7.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0123    4.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    6.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    4.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802    5.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802    4.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    7.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    3.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0779    5.1885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8749    5.1885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0089    6.6384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2118    6.6384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8099    5.1885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6070    5.1885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1304    7.7460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7318    7.0558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7443    5.0434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3845    5.6265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6114    6.4734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7645    6.7004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5184    7.1265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7454    7.9734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8984    8.2004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    3.5434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935    6.8180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935    3.5088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6093    7.4734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400    7.1852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224    7.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224    2.5193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400    3.1417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 17  1  0  0  0  0
  2 46  1  0  0  0  0
  3 24  1  0  0  0  0
  3 26  1  0  0  0  0
  4 25  1  0  0  0  0
  4 27  1  0  0  0  0
  5 18  2  0  0  0  0
  6 21  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 36  1  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  0  0  0  0
  9 43  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 19  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 20  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 22  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  0  0  0  0
 16 23  2  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  2  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
54738260

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
547

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAEAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQCAAADAzBmAYyxoPABgCIAiVSUACCCAAhIgAAiIEO7MgNZirM8JuUcCpm1hnK+Qfw8D8OIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(diethylamino)ethyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide;chloride

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(diethylamino)ethyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide;chloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(diethylamino)ethyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1<I>H</I>-quinoline-3-carboxamide;chloride

> <PUBCHEM_IUPAC_NAME>
N-[2-(diethylamino)ethyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide;chloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(diethylamino)ethyl]-6,7-dimethoxy-4-oxidanyl-2-oxidanylidene-1H-quinoline-3-carboxamide;chloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(diethylamino)ethyl]-4-hydroxy-2-keto-6,7-dimethoxy-1H-quinoline-3-carboxamide;chloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H25N3O5.ClH/c1-5-21(6-2)8-7-19-17(23)15-16(22)11-9-13(25-3)14(26-4)10-12(11)20-18(15)24;/h9-10H,5-8H2,1-4H3,(H,19,23)(H2,20,22,24);1H/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
PPBOVDCFMBZSBS-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
398.1482736

> <PUBCHEM_MOLECULAR_FORMULA>
C18H25ClN3O5-

> <PUBCHEM_MOLECULAR_WEIGHT>
398.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)CCNC(=O)C1=C(C2=CC(=C(C=C2NC1=O)OC)OC)O.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)CCNC(=O)C1=C(C2=CC(=C(C=C2NC1=O)OC)OC)O.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
100

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.1482736

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  16  8
14  17  8
14  22  8
15  17  8
15  21  8
16  23  8
22  24  8
23  25  8
24  25  8
9  16  8
9  21  8

$$$$