465951
  -OEChem-10051722373D

 44 46  0     1  0  0  0  0  0999 V2000
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    1.7019    2.5677   -0.4607 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7315   -1.8466    0.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585    0.2280   -0.5431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2232   -0.3559    0.1121 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4958   -0.0337    0.8989 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105   -0.2984   -0.6262 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2285   -0.8799   -0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7997    0.1574    1.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9027   -1.4941   -0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0483    0.0817   -0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1877   -0.5998    0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8398   -0.2091   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2251    0.6552    1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3457   -1.1548   -0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0905    1.4124   -0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8519    1.2091   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6228   -1.1894   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2300    1.0657   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0009   -1.3328   -0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6674   -0.7064    0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8994    0.1269    0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2954   -0.6346   -1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0777   -1.1627   -1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0516   -1.7438   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8634   -2.3702    0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2473   -1.6816    0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688   -0.1641    1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6251    1.0391    2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2517    1.4723    0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3807   -0.3328   -1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4731    2.2218   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393   -2.0944   -0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4103   -2.3404   -0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5600    0.9179    1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7849   -0.5145    0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8453    0.6279    1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 17  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB11905

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(N2CCSCC2)C(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H20FN3O3S/c1-11(21)18-9-13-10-20(16(22)23-13)12-2-3-15(14(17)8-12)19-4-6-24-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1

> <INCHI_KEY>
FNDDDNOJWPQCBZ-ZDUSSCGKSA-N

> <FORMULA>
C16H20FN3O3S

> <MOLECULAR_WEIGHT>
353.41

> <EXACT_MASS>
353.120940853

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.61483739812657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{[(5S)-3-[3-fluoro-4-(thiomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.216322870333333

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.854762026301493

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1383535655766387

> <JCHEM_POLAR_SURFACE_AREA>
61.88

> <JCHEM_REFRACTIVITY>
90.76039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{[(5S)-3-[3-fluoro-4-(thiomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide

> <JCHEM_VEBER_RULE>
0

$$$$