70496878
  -OEChem-05062416552D

 58 60  0     0  0  0  0  0  0999 V2000
    6.1325    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5998    6.7003    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1299    7.6761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7280    6.1761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8620    7.6761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716    3.6453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5998    4.6520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1299    4.6761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    5.1286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7396    3.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678    4.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6036    3.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7318    5.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0075    3.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4639    5.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3700    4.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2639    5.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396    3.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4639    6.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2639    6.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3700    6.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1299    6.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1299    3.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9959    5.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1357    4.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2755    3.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9959    6.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678    5.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075    3.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9959    3.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    4.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8620    6.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8180    3.0702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2138    3.7620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    5.6251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3315    5.6220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    2.6722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1399    2.6752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6535    5.2271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2576    4.5353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    2.6655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4079    2.6686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3771    4.0215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3771    7.3308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5193    3.7838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9179    3.0935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5329    4.8661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6715    4.9507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2779    2.5153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2654    5.7553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8718    3.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6859    2.6392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5329    2.8661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3059    3.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5333    5.7486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2649    6.4861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1325    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 58  1  0  0  0  0
  2 19  1  0  0  0  0
  3 22  2  0  0  0  0
  4 32  1  0  0  0  0
  4 57  1  0  0  0  0
  5 32  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 31  1  0  0  0  0
  9 55  1  0  0  0  0
  9 56  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  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 18  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 16 43  1  0  0  0  0
 17 20  1  0  0  0  0
 18 25  2  0  0  0  0
 18 26  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 44  1  0  0  0  0
 22 27  1  0  0  0  0
 23 30  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 27  2  0  0  0  0
 24 47  1  0  0  0  0
 25 28  1  0  0  0  0
 25 48  1  0  0  0  0
 26 29  2  0  0  0  0
 26 49  1  0  0  0  0
 27 32  1  0  0  0  0
 28 31  2  0  0  0  0
 28 50  1  0  0  0  0
 29 31  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70496878

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
701

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAEAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHwAQCAAADAzBmAwyyINAAgCIAqTWSACCAAAlAgAIiAEIZMgIZD7I1dGUYYhksADI2ceY2aOeCAAAAAQCAAAQAAAACAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
7-[4-[(4-aminophenyl)methyl]-1-piperazinyl]-1-ethyl-6-fluoro-4-oxo-3-quinolinecarboxylic acid;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride

> <PUBCHEM_IUPAC_NAME>
7-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-ethyl-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxylic acid;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[4-(4-aminobenzyl)piperazino]-1-ethyl-6-fluoro-4-keto-quinoline-3-carboxylic acid;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25FN4O3.ClH/c1-2-27-14-18(23(30)31)22(29)17-11-19(24)21(12-20(17)27)28-9-7-26(8-10-28)13-15-3-5-16(25)6-4-15;/h3-6,11-12,14H,2,7-10,13,25H2,1H3,(H,30,31);1H

> <PUBCHEM_IUPAC_INCHIKEY>
KBALREOAEFEYDB-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
460.1677466

> <PUBCHEM_MOLECULAR_FORMULA>
C23H26ClFN4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
460.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)CC4=CC=C(C=C4)N)F)C(=O)O.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)CC4=CC=C(C=C4)N)F)C(=O)O.Cl

> <PUBCHEM_CACTVS_TPSA>
90.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
460.1677466

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
15  16  8
15  19  8
16  17  8
17  20  8
18  25  8
18  26  8
19  21  8
20  21  8
20  22  8
22  27  8
24  27  8
25  28  8
26  29  8
28  31  8
29  31  8
8  17  8
8  24  8

$$$$