Mrv1652301121721442D          

 33 35  0  0  1  0            999 V2000
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   -2.2827    5.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5682    5.8355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2827    4.5980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5682    4.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5682    3.3605    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9008    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1557    2.0910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9807    2.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4657    1.4235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2357    2.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6708    1.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1497    1.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346    0.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2990    0.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5215    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0064    0.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570   -0.7512    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6044   -0.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893   -1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538   -1.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333   -1.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4484   -1.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2387   -2.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9032   -3.3348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0525   -4.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650   -5.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9130   -6.0834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593   -5.7479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2455   -4.9274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4686    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
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 28 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002178

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C(F)=C1)C1=CC=C(CNCC2=CN=NN2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H23FN6O3.ClH/c1-14(30)25-12-19-13-29(22(31)32-19)18-6-7-20(21(23)8-18)16-4-2-15(3-5-16)9-24-10-17-11-26-28-27-17;/h2-8,11,19,24H,9-10,12-13H2,1H3,(H,25,30)(H,26,27,28);1H/t19-;/m0./s1

> <INCHI_KEY>
UQKABVKLBIJYBI-FYZYNONXSA-N

> <FORMULA>
C22H24ClFN6O3

> <MOLECULAR_WEIGHT>
474.92

> <EXACT_MASS>
474.1582445

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
45.19685787575524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{[(5S)-3-[2-fluoro-4'-({[(1H-1,2,3-triazol-5-yl)methyl]amino}methyl)-[1,1'-biphenyl]-4-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide hydrochloride

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
1.2898434493371318

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.09396055127802

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.558030805171281

> <JCHEM_PKA_STRONGEST_BASIC>
7.461293102680865

> <JCHEM_POLAR_SURFACE_AREA>
112.24000000000001

> <JCHEM_REFRACTIVITY>
115.89040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
radezolid hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002178

> <NAME>
Radezolid hydrochloride

> <DRUG_DRUGBANK_ID>
DB12339

> <DRUG_NAME>
Radezolid

> <CAS_NUMBER>
869884-77-5

> <UNII>
37CW568NXL

$$$$