Mrv1652302241718332D          

 31 34  0  0  1  0            999 V2000
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   -0.3420   -1.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830   -1.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8955   -1.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830   -2.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420   -2.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545   -3.3580    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205   -1.9291    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7205   -0.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1330    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    0.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1330    1.6433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8955    0.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8491    1.3413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.3705    0.9288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3705   -0.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT002327

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.N[C@H]1[C@@H]2CN(C[C@H]12)C1=C(F)C=C2C(=O)C(=CN(C3=C(F)C=C(F)C=C3)C2=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H15F3N4O3.ClH/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24;/h1-4,7,10-11,16H,5-6,24H2,(H,29,30);1H/t10-,11+,16+;

> <INCHI_KEY>
VOYNIHWZMLJQHF-AHZSKCOESA-N

> <FORMULA>
C20H16ClF3N4O3

> <MOLECULAR_WEIGHT>
452.82

> <EXACT_MASS>
452.0863026

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
38.13869222919379

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(1R,5S,6S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid hydrochloride

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
0.13645476717269145

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.4129478878424715

> <JCHEM_PKA_STRONGEST_BASIC>
9.440102776764602

> <JCHEM_POLAR_SURFACE_AREA>
99.76

> <JCHEM_REFRACTIVITY>
101.0404

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(1R,5S,6S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002327

> <NAME>
Trovafloxacin hydrochloride

> <DRUG_DRUGBANK_ID>
DB00685

> <DRUG_NAME>
Trovafloxacin

> <CAS_NUMBER>
146961-34-4

> <UNII>
546454T03O

$$$$