218
  Mrv0541 02231214312D          

 31 35  0  0  1  0            999 V2000
    4.1869    1.4711    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6158   -1.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0583    2.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2443    1.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5251    2.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869   -0.1789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -1.8817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0678   -0.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -0.4528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3001   -1.1672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4379    0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1018   -0.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0583   -1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6375   -1.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4625   -1.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014    0.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3303    0.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6158   -0.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3303    1.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014    1.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8154    0.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6158    1.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8154    1.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0678    1.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282    1.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014   -1.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199    0.1506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887   -1.7007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 21  1  0  0  0  0
  2 29  1  0  0  0  0
  3 27  2  0  0  0  0
  4 28  1  0  0  0  0
  5 28  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 14  1  0  0  0  0
  8 20  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  6  0  0  0
 10 12  1  0  0  0  0
 10 31  1  6  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 25  2  0  0  0  0
 22 27  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00218

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/t11-,16+/m0/s1

> <INCHI_KEY>
FABPRXSRWADJSP-MEDUHNTESA-N

> <FORMULA>
C21H24FN3O4

> <MOLECULAR_WEIGHT>
401.4314

> <EXACT_MASS>
401.175084476

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.05552347119440867

> <JCHEM_AVERAGE_POLARIZABILITY>
41.2391510407934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-0.5064761544953542

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.494123570608451

> <JCHEM_PKA_STRONGEST_BASIC>
9.51139493707268

> <JCHEM_POLAR_SURFACE_AREA>
82.11

> <JCHEM_REFRACTIVITY>
106.22399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00218

> <SECONDARY_ACCESSION_NUMBERS>
APRD00281

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Moxifloxacin

> <SYNONYMS>
1-Cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-((4as,7as)-octahydro-6H-pyrrolo(3,4-b)pyridin-6-yl)-4-oxo-3-quinolinecarboxylic acid; Moxifloxacin; Moxifloxacino

> <PRODUCTS>
Act Moxifloxacin; Ag-moxifloxacin; Apo-moxifloxacin; Apo-moxifloxacin Hydrochloride; Auro-moxifloxacin; Avelox; Avelox ABC Pack; Avelox I.V.; Bio-moxifloxacin; Dex-Moxi; Dex-Moxi PF; Dex-Moxi-Ketor; DexMoxiKetor PF; Dom-moxifloxacin; Ipg-moxifloxacin; Ixoba M; Jamp-moxifloxacin; Jamp-moxifloxacin Tablets; M-moxifloxacin; Mar-moxifloxacin; Med-moxifloxacin; Moxeza; Moxifloxacin; Moxifloxacin Hydrochloride; Moxifloxacin Hydrochloride Tablets, 400 mg; Moxifloxacin Injection; Moxifloxacin Ophthalmic; Moxifloxacin Ophthalmic Solution; Moxifloxacin PF; Moxifloxacin ophthalmic solution; Mylan-moxifloxacin; Mylan-moxifloxacin HCl Ophthalmic Solution; PHL-moxifloxacin; PMS-moxifloxacin; Priva-moxifloxacin; Riva-moxifloxacin; Sandoz Moxifloxacin; Teva-moxifloxacin; Torrent-moxifloxacin; Triamcinolone-Moxifloxacin PF; Vigamox

> <SALTS>
Moxifloxacin hydrochloride; Moxifloxacin hydrochloride monohydrate

$$$$