54747713
  -OEChem-05102403312D

 51 52  0     0  0  0  0  0  0999 V2000
    5.2639    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    5.8783    7.1627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    7.1627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    4.1627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161    6.1869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161    4.1386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3424    6.1627    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.7443    5.6627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    4.1627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3206    6.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8424    7.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4251    7.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5116    7.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    5.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6104    6.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    6.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0123    5.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    6.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802    5.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0123    4.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802    4.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    6.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    4.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802    5.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802    4.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    7.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    3.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5503    5.1846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3854    5.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9406    6.3706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4276    7.4895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3408    6.6643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0315    7.2362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6167    7.9548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8216    8.3088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0100    8.1363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0779    5.1878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8749    5.1878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0089    6.6377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2118    6.6377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7443    5.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    3.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935    6.8173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935    3.5081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6093    7.4727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400    7.1845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224    7.8069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224    2.5186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400    3.1410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 16  2  0  0  0  0
  3 18  1  0  0  0  0
  3 45  1  0  0  0  0
  4 20  2  0  0  0  0
  5 24  1  0  0  0  0
  5 26  1  0  0  0  0
  6 25  1  0  0  0  0
  6 27  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 28  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 41  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 42  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  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 15  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 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  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
M  CHG  2   1  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
54747713

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
573

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAEAAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAACBAAAAHgAQCAAADAzBmAYyxoPABgCIAiVSUACCCAAhIgAAiIEO7MgNZirM8JuUcCpm1hnK+Qfw8D8OIEABAgACQABAgAIEAASAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H23N3O5.ClH/c1-25-13-9-11-12(10-14(13)26-2)20-18(24)15(16(11)22)17(23)19-5-8-21-6-3-4-7-21;/h9-10H,3-8H2,1-2H3,(H,19,23)(H2,20,22,24);1H

> <PUBCHEM_IUPAC_INCHIKEY>
IUIGBGXMCDTGOL-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
397.1404486

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24ClN3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
397.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=C(C(=O)N2)C(=O)NCC[NH+]3CCCC3)O)OC.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=C(C(=O)N2)C(=O)NCC[NH+]3CCCC3)O)OC.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
397.1404486

> <PUBCHEM_TOTAL_CHARGE>
0

> <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>
17  18  8
17  20  8
18  19  8
19  21  8
19  22  8
21  23  8
22  24  8
23  25  8
24  25  8
9  20  8
9  21  8

$$$$