70457864
  -OEChem-04232406582D

 42 45  0     1  0  0  0  0  0999 V2000
    6.4280   -2.6830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0456   -1.3516    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2639    1.7072    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940    2.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3921    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5261    2.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940   -0.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2639   -0.3411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -1.3478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940   -1.3170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2940   -2.1830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2940   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9280    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6601    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9280    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0341   -0.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1280    0.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6601    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3960    0.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -1.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0341    1.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5319   -0.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1280    1.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5261    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3929   -1.1565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4545   -2.7819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4017   -2.7936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.9710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1970   -0.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7927    0.6320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9956    0.6289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -1.9229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779   -1.2311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0412    2.3376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176    0.2340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217   -0.4578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070   -2.3209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040   -2.3179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9291    1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  2 16  1  0  0  0  0
  3 25  1  0  0  0  0
  4 21  2  0  0  0  0
  5 26  1  0  0  0  0
  5 42  1  0  0  0  0
  6 26  2  0  0  0  0
 10  7  1  6  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 41  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
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 18  2  0  0  0  0
 14 31  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 17  1  0  0  0  0
 17 25  2  0  0  0  0
 18 21  1  0  0  0  0
 18 26  1  0  0  0  0
 19 23  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 24  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 22 25  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70457864

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
640

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAAAAAAAAAAAAAAGAAAAAAAAAA8QIAAAAAAAACBAAAAHwAQCAAADCzBmAwwyIPAAgCIAqTWSACCAAAlAAAAiIEIRMgIZD7I1NGUYYhksADI2ceY2aOeCAAAAAQCAAAQAAAACAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
6,8-difluoro-1-[(1<I>R</I>,2<I>S</I>)-2-fluorocyclopropyl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,8-bis(fluoranyl)-1-[(1R,2S)-2-fluoranylcyclopropyl]-4-oxidanylidene-7-piperazin-1-yl-quinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-keto-7-piperazino-quinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16F3N3O3/c18-10-6-12(10)23-7-9(17(25)26)16(24)8-5-11(19)15(13(20)14(8)23)22-3-1-21-2-4-22/h5,7,10,12,21H,1-4,6H2,(H,25,26)/t10-,12+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BIDNAJXICQKXBI-CMPLNLGQSA-N

> <PUBCHEM_XLOGP3>
-0.9

> <PUBCHEM_EXACT_MASS>
367.11437587

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16F3N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
367.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4CC4F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)[C@@H]4C[C@@H]4F)F

> <PUBCHEM_CACTVS_TPSA>
72.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
367.11437587

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  1  6
13  15  8
13  16  8
14  18  8
15  21  8
15  22  8
16  17  8
17  25  8
18  21  8
22  25  8
10  7  6
7  13  8
7  14  8

$$$$