Mrv1572003291619582D          

 33 36  0  0  0  0            999 V2000
   -1.7663    1.0763    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0916    1.0763    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498   -2.6682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245   -4.0894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894   -1.6286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518    4.7889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0916    4.3763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0916    6.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7894   -5.5414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373    3.5513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373   -1.3987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5344   -4.7568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771    2.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771    3.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373    1.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0752   -2.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3301   -1.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518    3.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373    1.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518    2.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373   -0.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5601   -3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047   -1.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373    4.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518    0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771    0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518   -0.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771   -0.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771    4.7889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3771    5.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7094   -4.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4545   -5.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219   -6.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 16  1  0  0  0  0
  3 23  1  0  0  0  0
  4 22  1  0  0  0  0
  4 31  1  0  0  0  0
  5 23  2  0  0  0  0
  6 24  2  0  0  0  0
 29  7  1  6  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 10 24  1  0  0  0  0
 11 17  1  0  0  0  0
 11 21  1  0  0  0  0
 11 23  1  0  0  0  0
 12 31  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  6  0  0  0
 18 20  1  0  0  0  0
 19 25  2  0  0  0  0
 19 26  1  0  0  0  0
 21 27  2  0  0  0  0
 21 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04850

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@H](O)C(=O)N1CCC(=CC1)C1=C(F)C=C(C=C1F)N1C[C@H](COC2=NOC=C2)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H21F2N3O7/c22-15-7-13(26-9-14(33-21(26)30)11-31-18-3-6-32-24-18)8-16(23)19(15)12-1-4-25(5-2-12)20(29)17(28)10-27/h1,3,6-8,14,17,27-28H,2,4-5,9-11H2/t14-,17+/m1/s1

> <INCHI_KEY>
HBUJYEUPIIJJOS-PBHICJAKSA-N

> <FORMULA>
C21H21F2N3O7

> <MOLECULAR_WEIGHT>
465.41

> <EXACT_MASS>
465.134756354

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
44.18317455471704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-3-(4-{1-[(2S)-2,3-dihydroxypropanoyl]-1,2,3,6-tetrahydropyridin-4-yl}-3,5-difluorophenyl)-5-[(1,2-oxazol-3-yloxy)methyl]-1,3-oxazolidin-2-one

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
0.7796866536666673

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.385808769335338

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.403978250524705

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7567371093503663

> <JCHEM_POLAR_SURFACE_AREA>
125.57

> <JCHEM_REFRACTIVITY>
109.52490000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
posizolid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04850

> <SECONDARY_ACCESSION_NUMBERS>
DB09032

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Posizolid

> <SYNONYMS>
Posizolid

$$$$