Mrv1533004271518502D          

 31 34  0  0  1  0            999 V2000
    0.7144   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -4.1974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269   -4.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -4.1974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1829   -5.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -6.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -7.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527   -6.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883   -6.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -5.5632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -7.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021   -8.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870   -9.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075   -8.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9431   -8.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582   -7.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7937   -6.8118    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0924   -9.6541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8375  -10.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049  -10.9236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5049  -11.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2194  -12.1611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2194  -12.9861    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2194  -13.8111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0444  -12.9861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3944  -12.9861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1724  -10.4387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9174   -9.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024   -8.9866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 20 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_ID>
DB09042

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1N=NC(=N1)C1=CC=C(C=N1)C1=CC=C(C=C1F)N1C[C@H](COP(O)(O)=O)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H16FN6O6P/c1-23-21-16(20-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(30-17(24)25)9-29-31(26,27)28/h2-7,12H,8-9H2,1H3,(H2,26,27,28)/t12-/m1/s1

> <INCHI_KEY>
QCGUSIANLFXSGE-GFCCVEGCSA-N

> <FORMULA>
C17H16FN6O6P

> <MOLECULAR_WEIGHT>
450.323

> <EXACT_MASS>
450.08529742

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
41.46359679169101

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(5R)-3-{3-fluoro-4-[6-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]phenyl}-2-oxo-1,3-oxazolidin-5-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
1.9684143536666665

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.370879648072013

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3456748084071446

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5758292426978868

> <JCHEM_POLAR_SURFACE_AREA>
152.79

> <JCHEM_REFRACTIVITY>
125.92879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(5R)-3-{3-fluoro-4-[6-(2-methyl-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]phenyl}-2-oxo-1,3-oxazolidin-5-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09042

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tedizolid phosphate

> <SYNONYMS>
[(5R)-3-{3-fluoro-4-[6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl]phenyl}-2-oxo-1,3-oxazolidin-5-yl]methyl dihydrogen phosphate; Tedizolid phosphate; Torezolid phosphate

> <PRODUCTS>
Sivextro

$$$$