54747714
  -OEChem-05042414492D

 47 47  0     0  0  0  0  0  0999 V2000
    5.1206    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    4.1463    7.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161    6.1891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161    4.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    7.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    4.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3424    6.1650    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.7443    5.6650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    4.1650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    5.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6104    6.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2084    6.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8424    5.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802    5.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0123    5.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802    4.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    6.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    6.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0123    4.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    6.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    4.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802    5.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802    4.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    7.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0324    6.7019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0779    5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8749    5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0089    6.6399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2118    6.6399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5184    6.1280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7454    6.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8984    7.2019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3055    4.9889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1524    4.7620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3794    5.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7443    5.0450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    3.5450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935    6.8196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935    3.5103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6093    7.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400    7.1867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224    7.8091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224    2.5208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400    3.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 17  1  0  0  0  0
  2 41  1  0  0  0  0
  3 22  1  0  0  0  0
  3 24  1  0  0  0  0
  4 23  1  0  0  0  0
  4 25  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 37  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  CHG  2   1  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
54747714

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
520

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAEAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQCAAADAzBmAYyxoPABgCIAiVSUACCCAAhIgAAiIEO7MgNZirM8JuUcCpm1hnK+Qfw8D8OIEABAgACQABAgAIEAASAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H21N3O5.ClH/c1-19(2)6-5-17-15(21)13-14(20)9-7-11(23-3)12(24-4)8-10(9)18-16(13)22;/h7-8H,5-6H2,1-4H3,(H,17,21)(H2,18,20,22);1H

> <PUBCHEM_IUPAC_INCHIKEY>
BOHXEJNDJFPKNC-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
371.1247985

> <PUBCHEM_MOLECULAR_FORMULA>
C16H22ClN3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
371.8

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

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

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
371.1247985

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
14  16  8
14  17  8
14  20  8
15  17  8
15  19  8
16  21  8
20  22  8
21  23  8
22  23  8
9  16  8
9  19  8

$$$$