537
  Mrv1909 05161921342D          

 26 29  0  0  0  0            999 V2000
    7.1488    1.2022    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    2.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.4678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1488   -0.4877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5745   -1.3182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8239   -2.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489   -2.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884   -0.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1456   -1.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778   -0.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8585   -1.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884    1.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359    0.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2874   -1.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035   -1.3237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 19  2  0  0  0  0
  3 24  1  0  0  0  0
  4 24  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 13 22  2  0  0  0  0
 14 15  1  0  0  0  0
 15 23  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 22 23  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02516

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(CC3)C=O)=C(F)C=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18FN3O4/c19-14-7-12-15(8-16(14)21-5-3-20(10-23)4-6-21)22(11-1-2-11)9-13(17(12)24)18(25)26/h7-11H,1-6H2,(H,25,26)

> <INCHI_KEY>
KCXCSXLUYCTARV-UHFFFAOYSA-N

> <FORMULA>
C18H18FN3O4

> <MOLECULAR_WEIGHT>
359.357

> <EXACT_MASS>
359.128134235

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.34477345693384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyclopropyl-6-fluoro-7-(4-formylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
1.1147309789999997

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.8677016102354305

> <JCHEM_PKA_STRONGEST_BASIC>
-0.13635508639661342

> <JCHEM_POLAR_SURFACE_AREA>
81.16

> <JCHEM_REFRACTIVITY>
93.0148

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02516

> <NAME>
Formylciprofloxacin

> <UNII>
WZS5QD5GBR

$$$$