Mrv1572004221605292D          

 27 29  0  0  0  0            999 V2000
   -3.7372   -0.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649    1.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8516   -2.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6766   -2.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3083   -1.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938   -1.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649   -0.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3083   -0.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9785   -0.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0228   -0.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649    1.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641   -1.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9785    0.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496   -0.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793   -0.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496    0.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793    0.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641    1.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930    1.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938    1.1021    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0228   -1.3729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938   -0.5479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641   -0.5479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641    1.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930    1.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075    0.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4110    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  8  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  9  2  0  0  0  0
 14  7  2  0  0  0  0
 15  7  1  0  0  0  0
 16 11  2  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 17 15  2  0  0  0  0
 18 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 13  1  0  0  0  0
 20 17  1  0  0  0  0
 21  5  1  0  0  0  0
 21 10  1  0  0  0  0
 22  6  1  0  0  0  0
 22  8  1  0  0  0  0
 22 15  1  0  0  0  0
 23  9  1  0  0  0  0
 23 12  1  0  0  0  0
 23 14  1  0  0  0  0
 24 18  2  0  0  0  0
 25 19  2  0  0  0  0
 26 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000913

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC1CN(CCN1)C1=C(F)C(C)=C2C(=O)C(=CN(C3CC3)C2=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22FN3O3.ClH/c1-10-8-22(6-5-21-10)15-7-14-16(11(2)17(15)20)18(24)13(19(25)26)9-23(14)12-3-4-12;/h7,9-10,12,21H,3-6,8H2,1-2H3,(H,25,26);1H

> <INCHI_KEY>
IEPMBYOIQGCVHO-UHFFFAOYSA-N

> <FORMULA>
C19H23ClFN3O3

> <MOLECULAR_WEIGHT>
395.86

> <EXACT_MASS>
395.1411975

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
37.66133744073058

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyclopropyl-6-fluoro-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid hydrochloride

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
0.11811200674509806

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.876593176749253

> <JCHEM_PKA_STRONGEST_BASIC>
8.77072029102544

> <JCHEM_POLAR_SURFACE_AREA>
72.88

> <JCHEM_REFRACTIVITY>
97.39939999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
grepafloxacin hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000913

> <NAME>
Grepafloxacin hydrochloride

> <DRUG_DRUGBANK_ID>
DB00365

> <DRUG_NAME>
Grepafloxacin

> <CAS_NUMBER>
161967-81-3

> <UNII>
A4ER1Z8N9N

$$$$