Mrv1652310211602202D          

 29 32  0  0  1  0            999 V2000
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   -0.3323   -8.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573   -8.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4123   -7.4215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448   -6.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448   -6.1116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593   -5.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593   -4.8741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1267   -4.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8718   -3.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468   -3.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619   -2.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3567   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1772   -3.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621   -2.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0212   -2.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007   -2.0972    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8115   -0.9348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6320   -1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1169   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7813    0.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4826   -2.4421    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
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 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12796

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=C(N2CCC(=O)C=C2)C(F)=C(F)C(=C1)N1C[C@H](CNC2=NOC=C2)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H15F3N4O4/c19-12-7-13(15(20)16(21)17(12)24-4-1-10(26)2-5-24)25-9-11(29-18(25)27)8-22-14-3-6-28-23-14/h1,3-4,6-7,11H,2,5,8-9H2,(H,22,23)/t11-/m0/s1

> <INCHI_KEY>
SULYVXZZUMRQAX-NSHDSACASA-N

> <FORMULA>
C18H15F3N4O4

> <MOLECULAR_WEIGHT>
408.337

> <EXACT_MASS>
408.104539468

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
36.26468296225583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2,3,6-trifluoro-4-[(5S)-5-{[(1,2-oxazol-3-yl)amino]methyl}-2-oxo-1,3-oxazolidin-3-yl]phenyl}-1,2,3,4-tetrahydropyridin-4-one

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
2.550987169666666

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.565493987678956

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.590147400923318

> <JCHEM_PKA_STRONGEST_BASIC>
1.226121768931688

> <JCHEM_POLAR_SURFACE_AREA>
87.91

> <JCHEM_REFRACTIVITY>
97.17699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{2,3,6-trifluoro-4-[(5S)-5-[(1,2-oxazol-3-ylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl}-2,3-dihydropyridin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12796

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
MRX-I

$$$$