71751719
  -OEChem-04152112063D

 46 47  0     1  0  0  0  0  0999 V2000
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    5.8927   -0.7330   -0.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5079   -1.9958   -0.2597 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0588    0.0202   -1.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9813   -0.1240   -2.4531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3059    0.4154    0.5981 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1913   -0.3711   -1.2865 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2918   -0.0561    0.8741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5410   -0.1761    0.4990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1973   -0.6280    1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9122   -0.8255   -0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8885    0.2967    0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0447    1.5350    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0804    1.3849    0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3081   -0.9078    1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8883    0.0643    0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3079    1.2688    0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0803   -1.0240    1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3913   -0.9963   -0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9488   -1.2619    1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4541   -1.0564    1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5861   -0.2991   -1.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2992   -0.5373   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7204   -0.1982   -1.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3281   -0.3432    1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1955   -0.6434    2.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9205   -1.6133    0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9369   -1.9159   -0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1908   -0.5658   -1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2145    0.4643   -1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632    2.3455    0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959   -1.7780    1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4900   -1.9791    1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8403    0.7565    0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7070   -2.0681    0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364   -1.5621    2.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9466   -1.9770    1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7238   -0.2443    1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3995   -0.0472   -2.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4584   -0.9566   -1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7893    0.6154   -0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5750    0.2943    0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8091   -1.4577    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3612    0.2443   -2.4363 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>
DBMET03355

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H20FN3O6/c1-10(21)19-7-12-8-20(16(24)26-12)11-2-3-14(13(17)6-11)18-4-5-25-9-15(22)23/h2-3,6,12,18H,4-5,7-9H2,1H3,(H,19,21)(H,22,23)/t12-/m0/s1

> <INCHI_KEY>
GEFZWBCMTWREOP-LBPRGKRZSA-N

> <FORMULA>
C16H20FN3O6

> <MOLECULAR_WEIGHT>
369.349

> <EXACT_MASS>
369.133613539

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.057523131977486

> <JCHEM_AVERAGE_POLARIZABILITY>
36.5369818686148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
-0.8473485181914968

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.926908018016455

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.537679717148672

> <JCHEM_PKA_STRONGEST_BASIC>
3.87065848411678

> <JCHEM_POLAR_SURFACE_AREA>
117.2

> <JCHEM_REFRACTIVITY>
88.29360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.63e-01 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

$$$$