601
  Mrv1909 04152116062D          

 26 27  0  0  1  0            999 V2000
    2.0883   -2.0559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    1.6887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173   -4.5308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9692    0.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.6910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173    0.4191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173   -2.8809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9554    3.1098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    1.6887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8498    0.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318   -3.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028   -3.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173   -0.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199    2.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173   -2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318   -4.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028   -4.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848    0.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028   -0.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318   -0.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028   -1.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318   -1.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705    3.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060    4.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883   -2.8808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0484   -3.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 23  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  6  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 23 24  1  0  0  0  0
 12 25  2  0  0  0  0
 26 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03355

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DBMET03355

> <NAME>
PNU-142300

$$$$