124929827
  -OEChem-04152112133D

 46 47  0     1  0  0  0  0  0999 V2000
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   -3.7284    1.0384   -0.8523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0801    2.5950   -0.7880 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0881    2.2297    2.3851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8143   -2.0015    0.4457 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5554   -3.2082   -0.4165 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4632   -2.1198    1.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6084    0.2777   -0.7079 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0005    0.0447   -0.3608 N   0  0  3  0  0  0  0  0  0  0  0  0
   -5.6299   -0.0761    1.0090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8273   -0.3715   -0.6076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4288   -0.8946   -0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3053   -0.5900    0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1881    0.2196   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4069    1.4167   -0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5940    0.1056   -0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5577    1.3980   -0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4571   -1.0158   -0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487    1.3410   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482   -1.0728   -0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7420    1.1061    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7232   -1.0764   -0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3288    1.2095    1.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7826   -0.8274    0.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765   -2.1552    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0393   -0.0523    1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5366   -0.8060   -1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648   -1.6919   -0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3234   -1.2541   -1.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6638   -0.0639    1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2983   -1.6571    1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229    2.3874   -0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0803   -1.9581   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7222    0.8915    1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039   -2.0563   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6874    2.0638   -0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8171    0.8786    0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7247   -0.7618   -1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156   -1.4804   -1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170    0.2714    2.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729    1.4628    1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9911    0.9389    0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9033   -0.5845    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1572    0.0535    2.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8062    2.2580    3.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6710   -3.9304    0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03356

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H20FN3O6/c1-10(22)18-7-12-8-20(16(25)26-12)11-2-3-14(13(17)6-11)19(4-5-21)9-15(23)24/h2-3,6,12,21H,4-5,7-9H2,1H3,(H,18,22)(H,23,24)/t12-/m1/s1

> <INCHI_KEY>
JGOXQNABWWZJSO-GFCCVEGCSA-N

> <FORMULA>
C16H20FN3O6

> <MOLECULAR_WEIGHT>
369.349

> <EXACT_MASS>
369.133613539

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9995419366699302

> <JCHEM_AVERAGE_POLARIZABILITY>
35.743196484493716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({4-[(5R)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl}(2-hydroxyethyl)amino)acetic acid

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
-0.3569545996666669

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.780060079285166

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6611448621680003

> <JCHEM_PKA_STRONGEST_BASIC>
-1.18026134432273

> <JCHEM_POLAR_SURFACE_AREA>
119.41

> <JCHEM_REFRACTIVITY>
87.7772

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-({4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl}amino)ethoxy]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$