Mrv1572004221606222D          

 31 35  0  0  1  0            999 V2000
    0.4983    5.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4983    4.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709    3.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706    1.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3122    1.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823    5.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6977    4.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4846    3.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0659    1.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061    0.9286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9034    4.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911    1.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6977    5.6223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0635    3.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7310    2.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1498    4.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1521    2.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333    1.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    4.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099    2.9014    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3199    0.1081    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9897    5.2135    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4428    6.4070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823    4.5424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447    1.9316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9058    2.9383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4870    1.6329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6471    0.4768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1763    0.6329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103    0.9549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8829    5.7514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  8  3  2  0  0  0  0
  9  5  2  0  0  0  0
 10  4  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 15  8  1  0  0  0  0
 15 14  2  0  0  0  0
 16 11  2  0  0  0  0
 16 14  1  0  0  0  0
 17  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18  9  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19  7  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 10 21  1  6  0  0  0
 22 11  1  0  0  0  0
 13 23  1  1  0  0  0
 24  6  1  0  0  0  0
 24  7  1  0  0  0  0
 24 16  1  0  0  0  0
 25  5  1  0  0  0  0
 25 12  1  0  0  0  0
 25 15  1  0  0  0  0
 26 17  2  0  0  0  0
 27 18  2  0  0  0  0
 28 18  1  0  0  0  0
 10 29  1  1  0  0  0
 30 12  1  0  0  0  0
 13 31  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM020067

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(F)CC1([H])N1C=C(C(O)=O)C(=O)C2=CC(F)=C(N3C[C@]([H])(N)C4(CC4)C3)C(Cl)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13H,1-2,4,6-7,23H2,(H,27,28)/t10-,12?,13+/m1/s1

> <INCHI_KEY>
PNUZDKCDAWUEGK-VBUNGHGYSA-N

> <FORMULA>
C19H18ClF2N3O3

> <MOLECULAR_WEIGHT>
409.82

> <EXACT_MASS>
409.1004755

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.80504653546682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(2R)-2-fluorocyclopropyl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
-0.1688902373795259

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.699728854547606

> <JCHEM_PKA_STRONGEST_BASIC>
9.371231875028176

> <JCHEM_POLAR_SURFACE_AREA>
86.87

> <JCHEM_REFRACTIVITY>
99.08809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sitafloxacin

> <CAS>
127254-12-0

$$$$