70515276
  -OEChem-04182419232D

 56 59  0     1  0  0  0  0  0999 V2000
    4.2639    3.4352    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940    4.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    0.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3921    2.9110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5261    4.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8832   -4.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7434   -2.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940    1.4110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2639    1.3869    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.5357    0.3802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940    0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2940   -0.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2940   -0.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9280    1.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    0.3869    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6601    1.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9280    2.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1280    1.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0341    1.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3960    1.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -0.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5319    1.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6601    2.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940    3.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1280    2.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0341    3.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1357   -0.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1396   -1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0075   -1.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5261    3.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0114   -2.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8793   -3.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3929    0.5715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7114   -0.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1864   -1.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4017   -1.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035    0.6989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1970    1.6010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0412    0.7564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7927    2.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9956    2.3569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070   -0.5929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040   -0.5899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176    1.9620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217    1.2702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0412    4.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5286   -1.0045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9298   -1.6932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6185   -1.7118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2173   -1.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4004   -2.5011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8016   -3.1898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9291    3.2210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4213   -4.4110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 24  2  0  0  0  0
  3 27  2  0  0  0  0
  4 30  1  0  0  0  0
  4 55  1  0  0  0  0
  5 30  2  0  0  0  0
  6 32  1  0  0  0  0
  6 56  1  0  0  0  0
  7 32  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 47  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  2  0  0  0  0
 15 21  1  0  0  0  0
 15 27  1  0  0  0  0
 15 38  1  0  0  0  0
 16 23  2  0  0  0  0
 16 39  1  0  0  0  0
 17 24  1  0  0  0  0
 17 26  2  0  0  0  0
 18 19  1  0  0  0  0
 18 25  2  0  0  0  0
 19 40  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 30  1  0  0  0  0
 25 26  1  0  0  0  0
 26 48  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 49  1  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
 29 52  1  0  0  0  0
 31 32  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70515276

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
829

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQAAAAAAAAAAAAAAGAAAAAAAAAA8QIAAAAAAAACBAAAAHwAQCAAADCzBmAwwyIPAAgCIAqTWSACCAAAlAgAAiIGIZMgIZD7I1PGUYYhksADI2ceY36O+CAAAAAQCAAAQAAAACAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[2-(4-carboxybutanoyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
7-[2-(4-carboxy-1-oxobutyl)-1-piperazinyl]-1-cyclopropyl-6-fluoro-4-oxo-3-quinolinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-[2-(4-carboxybutanoyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
7-[2-(4-carboxybutanoyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-cyclopropyl-6-fluoranyl-4-oxidanylidene-7-[2-(5-oxidanyl-5-oxidanylidene-pentanoyl)piperazin-1-yl]quinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[2-(4-carboxybutanoyl)piperazino]-1-cyclopropyl-6-fluoro-4-keto-quinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24FN3O6/c23-15-8-13-16(26(12-4-5-12)11-14(21(13)30)22(31)32)9-17(15)25-7-6-24-10-18(25)19(27)2-1-3-20(28)29/h8-9,11-12,18,24H,1-7,10H2,(H,28,29)(H,31,32)

> <PUBCHEM_IUPAC_INCHIKEY>
WTYZYOPYADIHSR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-1.5

> <PUBCHEM_EXACT_MASS>
445.16491366

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24FN3O6

> <PUBCHEM_MOLECULAR_WEIGHT>
445.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4C(=O)CCCC(=O)O)F)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4C(=O)CCCC(=O)O)F)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
445.16491366

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  17  8
14  19  8
15  27  3
16  23  8
17  24  8
17  26  8
18  19  8
18  25  8
23  24  8
25  26  8
8  14  8
8  16  8

$$$$