54741684
  -OEChem-05042401012D

 52 53  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
   10.3424    7.8941    0.0000 O   0  0  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
    8.8424    7.0281    0.0000 C   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
    8.4764    5.6621    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
   10.8424    7.0281    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
    3.2802    4.6621    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
    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
    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
   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
    8.0779    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
    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
   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
    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 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 17  2  0  0  0  0
  4 19  1  0  0  0  0
  4 46  1  0  0  0  0
  5 22  2  0  0  0  0
  6 25  1  0  0  0  0
  6 27  1  0  0  0  0
  7 26  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 29  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 42  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 43  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  2  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  CHG  2   1  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
54741684

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
590

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAEAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBAAAAHgAQCAAADAzhmAYyxoPABgCIAiVSUACCCAAhIgAAiIEO7MgPZirM8JuXcCpm1hna+Qfw8D8OIEABAgACQABAgAIEAASAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H23N3O6.ClH/c1-25-13-9-11-12(10-14(13)26-2)20-18(24)15(16(11)22)17(23)19-3-4-21-5-7-27-8-6-21;/h9-10H,3-8H2,1-2H3,(H,19,23)(H2,20,22,24);1H

> <PUBCHEM_IUPAC_INCHIKEY>
YYBVZLPVKIDBEK-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
413.1353632

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24ClN3O6

> <PUBCHEM_MOLECULAR_WEIGHT>
413.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=C(C(=O)N2)C(=O)NCC[NH+]3CCOCC3)O)OC.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=C(C(=O)N2)C(=O)NCC[NH+]3CCOCC3)O)OC.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.1353632

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

$$$$