70487249
  -OEChem-05092419082D

 46 47  0     0  0  0  0  0  0999 V2000
    4.0037    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8723    7.5578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4704    6.0578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6044    7.5578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.5336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140    3.5269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723    4.5578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4742    5.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3460    3.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2063    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102    4.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4820    3.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124    4.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0063    5.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0063    6.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2063    6.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124    6.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1239    3.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723    3.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723    6.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7384    5.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7384    6.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7384    3.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6044    6.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8710    5.5067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    5.5037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5604    2.9518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562    3.6436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959    5.1087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853    2.5538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8823    2.5569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783    3.2149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    6.3906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195    7.2124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5040    3.5160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1311    2.9032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439    3.5303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2617    3.6654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6603    2.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2753    4.7478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4284    2.5208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2753    2.7478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0484    3.5947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0073    6.3678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0037    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 46  1  0  0  0  0
  2 20  2  0  0  0  0
  3 24  1  0  0  0  0
  3 45  1  0  0  0  0
  4 24  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 33  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  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
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 23  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70487249

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
513

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBAAAAHgAQCAAADAzBmAQyyIPAAgCIAqTWSACCAAAlAgAIiIEIZMgIZD7I1NGUYYhksADI2ceY2eOeCAACAAQCAAAQAAQACAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-ethyl-8-methyl-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
1-ethyl-8-methyl-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-ethyl-8-methyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;hydrochloride

> <PUBCHEM_IUPAC_NAME>
1-ethyl-8-methyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-ethyl-8-methyl-4-oxidanylidene-7-piperazin-1-yl-quinoline-3-carboxylic acid;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-ethyl-4-keto-8-methyl-7-piperazino-quinoline-3-carboxylic acid;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21N3O3.ClH/c1-3-19-10-13(17(22)23)16(21)12-4-5-14(11(2)15(12)19)20-8-6-18-7-9-20;/h4-5,10,18H,3,6-9H2,1-2H3,(H,22,23);1H

> <PUBCHEM_IUPAC_INCHIKEY>
TXTIFHFKBDUMRI-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
351.1349693

> <PUBCHEM_MOLECULAR_FORMULA>
C17H22ClN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
351.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C=C(C(=O)C2=C1C(=C(C=C2)N3CCNCC3)C)C(=O)O.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C=C(C(=O)C2=C1C(=C(C=C2)N3CCNCC3)C)C(=O)O.Cl

> <PUBCHEM_CACTVS_TPSA>
72.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
351.1349693

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  13  8
10  16  8
13  14  8
14  15  8
15  17  8
15  20  8
16  17  8
20  22  8
21  22  8
7  14  8
7  21  8

$$$$