213049
  -OEChem-10051720433D

 54 57  0     1  0  0  0  0  0999 V2000
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    6.8888    0.3228   -0.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2850   -1.5148    1.4812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1695   -0.7339   -0.1223 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4729   -1.5815    1.1278 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9174   -0.3704    0.7334 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8609    1.1794   -1.1036 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4725    0.8809   -1.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2021   -0.2696   -1.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387    0.0598   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7354    0.0540   -1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2538    0.7844   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6045   -0.0629   -0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3354    1.9007    0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9240   -0.9286    0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452   -0.3322   -1.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8859    0.8139    0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010    0.0302   -1.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4603    1.1764    0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9219   -0.0972   -0.3100 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9846    1.3084    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6955   -0.6788    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4271   -2.0556    0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5759   -2.5775    0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3873   -0.1492   -1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7031   -0.7678   -1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04850

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HBUJYEUPIIJJOS-PBHICJAKSA-N/SDF?record_type=3d

> <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

$$$$