Mrv1533004301518312D          

 31 35  0  0  1  0            999 V2000
   21.6997  -16.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4010  -16.9941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9985  -16.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6997  -15.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4010  -17.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1435  -16.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2559  -16.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4010  -15.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9985  -15.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8135  -18.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9885  -18.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1435  -15.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5960  -17.1179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2559  -15.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4010  -14.5603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8448  -15.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1009  -16.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1009  -17.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5546  -15.3441    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.5461  -15.7566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8448  -14.5603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3172  -16.7054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3172  -17.5304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5746  -16.2929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6159  -17.9429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8733  -16.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8733  -17.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3172  -18.3555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3172  -15.8803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0086  -17.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0086  -18.6441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 22 23  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  1  0  0  0
 22 29  1  6  0  0  0
  3 30  1  0  0  0  0
 30 31  3  0  0  0  0
M  END
> <DATABASE_ID>
DB09047

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CN(C[C@]1([H])OCCN2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1C#N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H19FN4O4/c21-14-5-11-17(25(10-1-2-10)7-13(19(11)26)20(27)28)12(6-22)18(14)24-8-15-16(9-24)29-4-3-23-15/h5,7,10,15-16,23H,1-4,8-9H2,(H,27,28)/t15-,16-/m0/s1

> <INCHI_KEY>
FYMHQCNFKNMJAV-HOTGVXAUSA-N

> <FORMULA>
C20H19FN4O4

> <MOLECULAR_WEIGHT>
398.394

> <EXACT_MASS>
398.139033271

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.74994819660739

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[(4aS,7aS)-octahydropyrrolo[3,4-b]morpholin-6-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-1.0753612003166761

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.520373409118642

> <JCHEM_PKA_STRONGEST_BASIC>
7.539196803096164

> <JCHEM_POLAR_SURFACE_AREA>
105.9

> <JCHEM_REFRACTIVITY>
102.0759

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(4aS,7aS)-hexahydro-2H-pyrrolo[3,4-b]morpholin-6-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09047

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Finafloxacin

> <SYNONYMS>
8-Cyano-1-cyclopropyl-6-fluoro-7-[(4aS,7aS)-hexahydropyrrolo[3,4-b][1,4]oxazin-6(2H)-yl]-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid; Finafloxacin; gastrochinolon; gastroquinolone

> <PRODUCTS>
Xtoro

> <SALTS>
finafloxacin hydrochloride

$$$$