70462777
  -OEChem-04182420152D

 47 48  0     1  0  0  0  0  0999 V2000
    4.4016    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1381    7.3534    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6682    8.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2663    6.8293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003    8.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381    5.3051    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.4099    4.2985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6682    5.3293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    5.2984    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2702    5.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1420    4.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2779    3.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0022    5.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    5.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9083    5.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    5.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0022    6.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    6.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9083    7.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6682    7.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5343    5.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6682    4.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5343    6.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5343    3.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003    7.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5343    2.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703    4.9864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669    6.2783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698    6.2752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3563    3.7233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521    4.4152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8812    3.3253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6782    3.3284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8742    3.9864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461    6.3332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302    5.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9154    4.6746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9154    7.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0712    5.5193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    4.4369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4562    3.7467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0712    4.1393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    2.5193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0712    2.5193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8032    7.1393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4016    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 47  1  0  0  0  0
  2 17  1  0  0  0  0
  3 20  2  0  0  0  0
  4 25  1  0  0  0  0
  4 46  1  0  0  0  0
  5 25  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 34  1  0  0  0  0
  8 16  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  2  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70462777

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
594

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAEAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBAAAAHwAQCAAADCzBmAwyyIPAAgCIAqTWSACCAAAlAgAIiIEIZMgIZD7I1dGUYYhksADI2ceY2aOeCAAAAAQCAAAQAAAACAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-allyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
6-fluoro-7-(3-methyl-1-piperazinyl)-4-oxo-1-prop-2-enyl-3-quinolinecarboxylic acid;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1-prop-2-enylquinoline-3-carboxylic acid;hydrochloride

> <PUBCHEM_IUPAC_NAME>
6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1-prop-2-enylquinoline-3-carboxylic acid;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-fluoranyl-7-(3-methylpiperazin-1-yl)-4-oxidanylidene-1-prop-2-enyl-quinoline-3-carboxylic acid;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-allyl-6-fluoro-4-keto-7-(3-methylpiperazino)quinoline-3-carboxylic acid;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20FN3O3.ClH/c1-3-5-21-10-13(18(24)25)17(23)12-7-14(19)16(8-15(12)21)22-6-4-20-11(2)9-22;/h3,7-8,10-11,20H,1,4-6,9H2,2H3,(H,24,25);1H

> <PUBCHEM_IUPAC_INCHIKEY>
OWOPZKNMKIIFLO-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
381.1255474

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21ClFN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
381.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)CC=C)F.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)CC=C)F.Cl

> <PUBCHEM_CACTVS_TPSA>
72.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.1255474

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
13  15  8
13  17  8
15  16  8
16  18  8
17  19  8
18  19  8
18  20  8
20  23  8
21  23  8
8  16  8
8  21  8
9  14  3

$$$$