54747648
  -OEChem-04252400352D

 48 48  0     0  0  0  0  0  0999 V2000
    5.9867    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    4.1463    7.1642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9405    6.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161    6.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161    4.1400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    7.1642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    4.1642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3424    6.1642    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.7443    5.6642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    4.1642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    5.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6104    6.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2084    6.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802    5.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0123    5.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802    4.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    6.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    6.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0745    6.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0123    4.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    6.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    4.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802    5.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802    4.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    7.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    3.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0779    5.1892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8749    5.1892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6524    5.6272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0324    6.7011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0089    6.6391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2118    6.6391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6070    7.1391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8099    7.1391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7443    5.0442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6759    5.6892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4730    5.6892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    3.5442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935    6.8188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935    3.5095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6093    7.4742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4774    6.3542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400    7.1859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224    7.8083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224    2.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400    3.1424    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 19  1  0  0  0  0
  3 42  1  0  0  0  0
  4 23  1  0  0  0  0
  4 25  1  0  0  0  0
  5 24  1  0  0  0  0
  5 26  1  0  0  0  0
  6 18  2  0  0  0  0
  7 20  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 35  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 19  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 21  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 22  2  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  2  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  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
M  CHG  2   1  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
54747648

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
524

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAEAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQCAAADAzhmAYyxoLABgCIAiVSUACCCAAhIgAAiIEO7MgPdirM8JuUcCpm1hna+Qfw8D8OIEABAgACQABAgAIEAASAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H21N3O6.ClH/c1-24-11-7-9-10(8-12(11)25-2)19-16(23)13(14(9)21)15(22)18-4-3-17-5-6-20;/h7-8,17,20H,3-6H2,1-2H3,(H,18,22)(H2,19,21,23);1H

> <PUBCHEM_IUPAC_INCHIKEY>
WVCVESQENHZLML-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
387.1197131

> <PUBCHEM_MOLECULAR_FORMULA>
C16H22ClN3O6

> <PUBCHEM_MOLECULAR_WEIGHT>
387.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=C(C(=O)N2)C(=O)NCC[NH2+]CCO)O)OC.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=C(C(=O)N2)C(=O)NCC[NH2+]CCO)O)OC.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
387.1197131

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  16  8
10  20  8
14  16  8
14  17  8
14  21  8
15  17  8
15  20  8
16  22  8
21  23  8
22  24  8
23  24  8

$$$$