54741685
  -OEChem-04262411242D

 54 55  0     1  0  0  0  0  0999 V2000
    5.5851    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    5.8783    7.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    7.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    4.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161    6.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161    4.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3899    6.0688    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    6.7443    5.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    4.1621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    5.6621    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0591    5.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5809    4.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5591    4.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1331    6.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6104    6.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0841    6.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    6.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0123    5.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    6.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0123    4.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802    5.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802    4.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    6.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    4.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802    5.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802    4.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    7.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    3.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1378    6.6352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5088    6.2812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5607    4.9612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4739    5.7864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9609    4.6676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5161    4.0510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3675    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1255    4.2075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4242    7.2854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6445    7.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0089    6.6370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2118    6.6370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8926    5.8393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6738    6.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2757    7.0186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7443    5.0421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    3.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935    6.8167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935    3.5075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6093    7.4721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400    7.1838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224    7.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224    2.5179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400    3.1403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 17  2  0  0  0  0
  3 19  1  0  0  0  0
  3 48  1  0  0  0  0
  4 20  2  0  0  0  0
  5 25  1  0  0  0  0
  5 27  1  0  0  0  0
  6 26  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 29  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 44  1  0  0  0  0
  9 20  1  0  0  0  0
  9 22  1  0  0  0  0
  9 45  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  2  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  CHG  2   1  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
54741685

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
608

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAEAAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAACBAAAAHgAQCAAADCzBmAYyxoPABgCIAiVSUACCCAAhIgAAiIEO7MgNZirM8JuUcCpm1hnK+Qfw8D8OIEABAgACQABAgAIEAASAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H25N3O5.ClH/c1-4-22-7-5-6-11(22)10-20-18(24)16-17(23)12-8-14(26-2)15(27-3)9-13(12)21-19(16)25;/h8-9,11H,4-7,10H2,1-3H3,(H,20,24)(H2,21,23,25);1H

> <PUBCHEM_IUPAC_INCHIKEY>
HVZFRSUHXSDLFX-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
411.1560986

> <PUBCHEM_MOLECULAR_FORMULA>
C19H26ClN3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
411.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC[NH+]1CCCC1CNC(=O)C2=C(C3=CC(=C(C=C3NC2=O)OC)OC)O.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[NH+]1CCCC1CNC(=O)C2=C(C3=CC(=C(C=C3NC2=O)OC)OC)O.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
411.1560986

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  15  3
18  19  8
18  20  8
19  21  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
9  20  8
9  22  8

$$$$