54741633
  -OEChem-04202400182D

 57 58  0     0  0  0  0  0  0999 V2000
    5.8400    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    5.8783    7.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    7.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    4.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161    6.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161    4.1373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2084    5.6615    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.7443    5.6615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    4.1615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7084    4.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2084    5.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2084    3.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7084    4.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3424    6.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2084    3.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    5.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6104    6.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    6.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0123    5.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    6.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802    5.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0123    4.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802    4.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    6.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    4.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802    5.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802    4.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    7.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    3.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2084    6.6615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2335    5.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2335    4.3969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7911    5.8735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1008    6.2721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6258    3.7174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3161    3.3188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1834    4.3969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1834    5.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7410    6.6364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9439    6.6364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1008    3.3188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7911    3.7174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0779    5.1865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8749    5.1865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0089    6.6364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2118    6.6364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7443    5.0415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    3.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935    6.8161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935    3.5069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6093    7.4715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400    7.1832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224    7.8056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224    2.5174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400    3.1397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 18  2  0  0  0  0
  3 20  1  0  0  0  0
  3 51  1  0  0  0  0
  4 22  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 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 30  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 47  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 48  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 49  1  0  0  0  0
 25 27  1  0  0  0  0
 25 50  1  0  0  0  0
 26 27  2  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
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
M  CHG  2   1  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
54741633

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
603

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAEAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBAAAAHgAQCAAADAzBmAYyxoPABgCIAiVSUACCCAAhIgAAiIEO7MgNJirM8JuEcCpm1hnK+Qfw8D8OIEABAgACQABAgAIEAASAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H27N3O5.ClH/c1-27-15-11-13-14(12-16(15)28-2)22-20(26)17(18(13)24)19(25)21-7-6-10-23-8-4-3-5-9-23;/h11-12H,3-10H2,1-2H3,(H,21,25)(H2,22,24,26);1H

> <PUBCHEM_IUPAC_INCHIKEY>
XKOWIJCMQWQRQY-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
425.1717487

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28ClN3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
425.9

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

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

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.1717487

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  20  8
19  22  8
20  21  8
21  23  8
21  24  8
23  25  8
24  26  8
25  27  8
26  27  8
9  22  8
9  23  8

$$$$