54747650
  -OEChem-05052418032D

 54 55  0     0  0  0  0  0  0999 V2000
    5.4069    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
    9.3424    6.1621    0.0000 N   0  3  0  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
   10.3424    6.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8424    7.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8424    7.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3424    7.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3424    7.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    5.6621    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
    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
    3.2802    5.6621    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    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
    9.3424    5.1621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2348    5.5515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9250    5.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3675    7.4266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3675    6.6296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3174    6.6296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3174    7.4266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4501    8.5047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7598    8.1062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9250    8.1062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2348    8.5047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0779    5.1871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8749    5.1871    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
    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 21  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 15  1  0  0  0  0
  7 29  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 44  1  0  0  0  0
  9 21  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 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
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 15 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 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 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>
54747650

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
588

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAEAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBAAAAHgAQCAAADAzBmAYyxoPABgCIAiVSUACCCAAhIgAAiIEO7MgNZirM8JuUcCpm1hnK+Qfw8D8OIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-6,7-dimethoxy-2-oxo-N-(2-piperidin-1-ium-1-ylethyl)-1H-quinoline-3-carboxamide;chloride

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-6,7-dimethoxy-2-oxo-<I>N</I>-(2-piperidin-1-ium-1-ylethyl)-1<I>H</I>-quinoline-3-carboxamide;chloride

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-6,7-dimethoxy-2-oxo-N-(2-piperidin-1-ium-1-ylethyl)-1H-quinoline-3-carboxamide;chloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,7-dimethoxy-4-oxidanyl-2-oxidanylidene-N-(2-piperidin-1-ium-1-ylethyl)-1H-quinoline-3-carboxamide;chloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-2-keto-6,7-dimethoxy-N-(2-piperidin-1-ium-1-ylethyl)-1H-quinoline-3-carboxamide;chloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H25N3O5.ClH/c1-26-14-10-12-13(11-15(14)27-2)21-19(25)16(17(12)23)18(24)20-6-9-22-7-4-3-5-8-22;/h10-11H,3-9H2,1-2H3,(H,20,24)(H2,21,23,25);1H

> <PUBCHEM_IUPAC_INCHIKEY>
JBXCQXNIVLANEH-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
411.1560986

> <PUBCHEM_MOLECULAR_FORMULA>
C19H26ClN3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
411.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=C(C(=O)N2)C(=O)NCC[NH+]3CCCCC3)O)OC.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=C(C(=O)N2)C(=O)NCC[NH+]3CCCCC3)O)OC.[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>
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>
18  19  8
18  21  8
19  20  8
20  22  8
20  23  8
22  24  8
23  25  8
24  26  8
25  26  8
9  21  8
9  22  8

$$$$