Mrv0541 04191212172D          

 28 31  0  0  0  0            999 V2000
   13.4653   -4.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4653   -3.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8966   -3.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1767   -4.7895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7413   -4.7895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2767   -4.8019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1767   -3.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0381   -4.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8966   -4.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9453   -4.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7413   -3.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1767   -5.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1949   -5.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6205   -3.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0381   -3.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6068   -4.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0188   -5.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7732   -6.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5886   -6.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1671   -4.5273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1767   -2.3055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6205   -2.3138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3141   -3.1376    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3237   -3.5495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7039   -6.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0284   -6.9864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9536   -3.7304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1567   -3.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  9  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  8  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  2  0  0  0  0
  9  4  1  0  0  0  0
 10 16  1  0  0  0  0
 11  2  1  0  0  0  0
 12  4  1  0  0  0  0
 13 17  1  0  0  0  0
 14  3  1  0  0  0  0
 15  8  1  0  0  0  0
 16  6  1  0  0  0  0
 17  6  1  0  0  0  0
 18 12  1  0  0  0  0
 19 12  1  0  0  0  0
 20 10  2  0  0  0  0
 21  7  2  0  0  0  0
 22 14  2  0  0  0  0
 23 15  1  0  0  0  0
 24 14  1  0  0  0  0
 25 13  1  0  0  0  0
 26 25  1  0  0  0  0
  7  3  1  0  0  0  0
 11 15  2  0  0  0  0
 19 18  1  0  0  0  0
 13 10  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01155

> <DATABASE_NAME>
drugbank

> <SMILES>
CO\N=C1/CN(CC1CN)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H20FN5O4/c1-28-22-14-8-23(6-9(14)5-20)17-13(19)4-11-15(25)12(18(26)27)7-24(10-2-3-10)16(11)21-17/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27)/b22-14+

> <INCHI_KEY>
ZRCVYEYHRGVLOC-HYARGMPZSA-N

> <FORMULA>
C18H20FN5O4

> <MOLECULAR_WEIGHT>
389.3809

> <EXACT_MASS>
389.149932358

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.03845536138073824

> <JCHEM_AVERAGE_POLARIZABILITY>
39.023633096441074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[(4Z)-3-(aminomethyl)-4-(methoxyimino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
-0.9161604827298079

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.351400123174255

> <JCHEM_PKA_STRONGEST_BASIC>
9.41218759945778

> <JCHEM_POLAR_SURFACE_AREA>
121.35000000000001

> <JCHEM_REFRACTIVITY>
99.74079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01155

> <SECONDARY_ACCESSION_NUMBERS>
APRD00053

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Gemifloxacin

> <SYNONYMS>
Gemifloxacin

> <PRODUCTS>
Factive

> <INTERNATIONAL_BRANDS>
Factiv

> <SALTS>
Gemifloxacin mesylate

$$$$