487101
  -OEChem-04262402542D

 42 45  0     0  0  0  0  0  0999 V2000
    6.4060   -0.5346    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6242    2.5242    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8864   -0.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1544   -3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -0.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1544    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7524    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8864    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6242    0.4758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1544    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2883   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4223   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6573    0.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3691   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3944    0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2883    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883    2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2883    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3944    2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1544    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0204    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0204    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1544   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0204   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8864    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0204   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2883   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1544   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9089    0.1396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8155    1.3304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0578    0.8891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2110   -1.0905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686   -0.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4016    3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5573    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5573   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2894    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8854   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4223   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 26  1  0  0  0  0
  4 30  1  0  0  0  0
  5 13  1  0  0  0  0
  5 36  1  0  0  0  0
  6 22  2  0  0  0  0
  7 27  1  0  0  0  0
  7 40  1  0  0  0  0
  8 27  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 23  1  0  0  0  0
 10 25  1  0  0  0  0
 11 25  1  0  0  0  0
 11 29  2  0  0  0  0
 12 29  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  2  0  0  0  0
 18 20  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 37  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 23 38  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  2  0  0  0  0
 26 28  1  0  0  0  0
 28 30  2  0  0  0  0
 28 39  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
487101

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
755

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7uYAEAAAAAAAAAAAAAABYAAAAAAA8QIAAAAAAAACBwAAAHwIQCAAADB7hmi4x+JNIEgCoAqb2bACCgCklBCABmCEoRtiKNP7J3tHEYYhsoALY2eeY2aOeCAAAIAQCABAQAABACAQAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(6-amino-3,5-difluoro-2-pyridyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxo-quinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxy-1-azetidinyl)-4-oxo-3-quinolinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(6-amino-3,5-difluoropyridin-2-yl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-(6-amino-3,5-difluoropyridin-2-yl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[6-azanyl-3,5-bis(fluoranyl)pyridin-2-yl]-8-chloranyl-6-fluoranyl-7-(3-oxidanylazetidin-1-yl)-4-oxidanylidene-quinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(6-amino-3,5-difluoro-2-pyridyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-keto-quinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H12ClF3N4O4/c19-12-13-7(1-9(20)14(12)25-3-6(27)4-25)15(28)8(18(29)30)5-26(13)17-11(22)2-10(21)16(23)24-17/h1-2,5-6,27H,3-4H2,(H2,23,24)(H,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
DYDCPNMLZGFQTM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
440.0499171

> <PUBCHEM_MOLECULAR_FORMULA>
C18H12ClF3N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
440.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(CN1C2=C(C=C3C(=C2Cl)N(C=C(C3=O)C(=O)O)C4=C(C=C(C(=N4)N)F)F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(CN1C2=C(C=C3C(=C2Cl)N(C=C(C3=O)C(=O)O)C4=C(C=C(C(=N4)N)F)F)F)O

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.0499171

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  18  8
10  23  8
11  25  8
11  29  8
16  17  8
16  19  8
17  18  8
18  20  8
19  21  8
20  21  8
20  22  8
22  24  8
23  24  8
25  26  8
26  28  8
28  30  8
29  30  8

$$$$