54741632
  -OEChem-05112407452D

 53 53  0     0  0  0  0  0  0999 V2000
    5.5538    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    5.8783    7.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    7.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161    6.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161    4.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    4.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3424    6.1634    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.7443    5.6634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    4.1634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    5.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2084    6.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8424    5.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6104    6.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0745    6.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3424    4.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    6.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0123    5.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802    5.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    6.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802    4.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0123    4.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    6.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    4.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802    5.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802    4.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    7.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    3.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0324    6.7004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0779    5.1885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8749    5.1885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6070    7.1384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8099    7.1384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3174    4.8989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3174    5.6959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0089    6.6384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2118    6.6384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7645    5.6265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6114    5.8534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3845    6.7004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8055    4.7414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0324    3.8944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8794    4.1214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7443    5.0434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    3.5434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935    6.8180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935    3.5088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6093    7.4734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400    7.1852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224    7.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224    2.5193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400    3.1417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 16  2  0  0  0  0
  3 19  1  0  0  0  0
  3 47  1  0  0  0  0
  4 24  1  0  0  0  0
  4 26  1  0  0  0  0
  5 25  1  0  0  0  0
  5 27  1  0  0  0  0
  6 21  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 43  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 44  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  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 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 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
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  2  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  2  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  CHG  2   1  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
54741632

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
547

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAEAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQCAAADAzBmAYyxoPABgCIAiVSUACCCAAhIgAAiIEO7MgNZirM8JuUcCpm1hnK+Qfw8D8OIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
diethyl-[2-[(4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carbonyl)amino]ethyl]ammonium;chloride

> <PUBCHEM_IUPAC_CAS_NAME>
diethyl-[2-[[(4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)-oxomethyl]amino]ethyl]ammonium;chloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
diethyl-[2-[(4-hydroxy-6,7-dimethoxy-2-oxo-1<I>H</I>-quinoline-3-carbonyl)amino]ethyl]azanium;chloride

> <PUBCHEM_IUPAC_NAME>
diethyl-[2-[(4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carbonyl)amino]ethyl]azanium;chloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(6,7-dimethoxy-4-oxidanyl-2-oxidanylidene-1H-quinolin-3-yl)carbonylamino]ethyl-diethyl-azanium;chloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
diethyl-[2-[(4-hydroxy-2-keto-6,7-dimethoxy-1H-quinoline-3-carbonyl)amino]ethyl]ammonium;chloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H25N3O5.ClH/c1-5-21(6-2)8-7-19-17(23)15-16(22)11-9-13(25-3)14(26-4)10-12(11)20-18(15)24;/h9-10H,5-8H2,1-4H3,(H,19,23)(H2,20,22,24);1H

> <PUBCHEM_IUPAC_INCHIKEY>
PPBOVDCFMBZSBS-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
399.1560986

> <PUBCHEM_MOLECULAR_FORMULA>
C18H26ClN3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
399.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC[NH+](CC)CCNC(=O)C1=C(C2=CC(=C(C=C2NC1=O)OC)OC)O.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[NH+](CC)CCNC(=O)C1=C(C2=CC(=C(C=C2NC1=O)OC)OC)O.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
399.1560986

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

$$$$