60062
  -OEChem-05221319532D

 44 46  0     1  0  0  0  0  0999 V2000
    4.8834    1.6114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8814    7.6609    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6651    4.6702    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.6460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.6460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.6460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6651    2.6219    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.1464    0.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6350    0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7432    1.4153    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7658    1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2465    2.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5802    3.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010    3.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8950    2.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010    4.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8950    4.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7339    1.8065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524    0.9921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    0.1694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427    0.1694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2176    0.9921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2057    0.7568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1458    1.6294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6986    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7467    1.9130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6631    2.7385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0832    3.3876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723    3.5632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878    5.3007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7627    0.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7800    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8814    7.6609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 44  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  2  0  0  0  0
  5 26  1  0  0  0  0
  5 43  1  0  0  0  0
  6 26  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 14  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  2  0  0  0  0
 19 22  2  0  0  0  0
 19 39  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 24  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60062

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
626

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAGAAAAAAAAAAAAGAAAAWAAAAAwQAAAAAAAAACBAAAAHwIQCAAADC7BmCwwyINAAgCIAqTWSACCAAAlBAAAiIEIRsgIZD7J1tHUYYhksADI2ceY2aOeCAAAIAQCABAQAABACAQAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
7-(3-amino-1-pyrrolidinyl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-3-quinolinecarboxylic acid;hydrochloride

> <PUBCHEM_IUPAC_NAME>
7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-(3-azanylpyrrolidin-1-yl)-8-chloranyl-1-cyclopropyl-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxylic acid;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-(3-aminopyrrolidino)-8-chloro-1-cyclopropyl-6-fluoro-4-keto-quinoline-3-carboxylic acid;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17ClFN3O3.ClH/c18-13-14-10(5-12(19)15(13)21-4-3-8(20)6-21)16(23)11(17(24)25)7-22(14)9-1-2-9;/h5,7-9H,1-4,6,20H2,(H,24,25);1H

> <PUBCHEM_IUPAC_INCHIKEY>
BMACYHMTJHBPOX-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
401.070925

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18Cl2FN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
402.247523

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)Cl)N4CCC(C4)N)F)C(=O)O.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)Cl)N4CCC(C4)N)F)C(=O)O.Cl

> <PUBCHEM_CACTVS_TPSA>
86.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
401.070925

> <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  20  8
13  21  8
14  32  3
18  20  8
18  23  8
19  22  8
21  24  8
21  25  8
22  24  8
23  25  8
7  13  8
7  19  8

$$$$