54747715
  -OEChem-04262417572D

 56 56  0     1  0  0  0  0  0999 V2000
    6.4199    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
    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
    5.8783    4.1627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3424    6.1627    0.0000 N   0  3  3  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
   10.2084    6.6627    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
   11.0745    6.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8424    5.2967    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
   11.9405    6.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8065    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
    3.2802    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    4.6627    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
    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
    9.0324    6.6997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6070    7.1377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8099    7.1377    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
   10.6759    5.6878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4730    5.6878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3055    4.9867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1524    4.7598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3794    5.6067    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
   12.3390    7.1377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5420    7.1377    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
   12.4965    5.6258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3435    5.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1165    6.6997    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 17  2  0  0  0  0
  3 20  1  0  0  0  0
  3 50  1  0  0  0  0
  4 25  1  0  0  0  0
  4 27  1  0  0  0  0
  5 26  1  0  0  0  0
  5 28  1  0  0  0  0
  6 22  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 29  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 43  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 47  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 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  2  0  0  0  0
 21 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 48  1  0  0  0  0
 24 26  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  2  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
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
M  CHG  2   1  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
54747715

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
566

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAEAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQCAAADAzBmAYyxoPABgCIAiVSUACCCAAhIgAAiIEO7MgNZirM8JuUcCpm1hnK+Qfw8D8OIEABAgACQABAgAIEAASAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H27N3O5.ClH/c1-5-6-8-22(2)9-7-20-18(24)16-17(23)12-10-14(26-3)15(27-4)11-13(12)21-19(16)25;/h10-11H,5-9H2,1-4H3,(H,20,24)(H2,21,23,25);1H

> <PUBCHEM_IUPAC_INCHIKEY>
BLARCMGWJKLPPA-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
413.1717487

> <PUBCHEM_MOLECULAR_FORMULA>
C19H28ClN3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
413.9

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

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

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.1717487

> <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  20  8
18  22  8
19  20  8
19  21  8
19  23  8
21  24  8
23  25  8
24  26  8
25  26  8
9  21  8
9  22  8

$$$$