441401
  -OEChem-10051719193D

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    1.3544   -0.2369    0.5377 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4810    0.0688   -0.9089 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012    0.3109    0.6236 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2144    0.8719    0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8387   -0.1700   -1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9297    1.4120    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0548   -0.1010    0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1678    0.6554   -0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8437    0.1682    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3282   -0.4125   -1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0989   -1.4136    0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0228    1.2964    0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6481    0.7203   -0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8687   -0.1241   -0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.6325    1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5456    0.2466   -1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00601

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(C=C1)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1

> <INCHI_KEY>
TYZROVQLWOKYKF-ZDUSSCGKSA-N

> <FORMULA>
C16H20FN3O4

> <MOLECULAR_WEIGHT>
337.3461

> <EXACT_MASS>
337.143784348

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.695937401065587e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
34.06220948317764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
0.6366636523333332

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.853722188543792

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1580317735764947

> <JCHEM_POLAR_SURFACE_AREA>
71.11

> <JCHEM_REFRACTIVITY>
84.47480000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$