Mrv1909 05222015092D          

 24 26  0  0  0  0            999 V2000
   -1.1053    1.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8164    0.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8164   -0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0844   -0.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733   -0.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3942    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733   -0.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3942   -1.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053   -1.7671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8164   -1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8164   -0.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0844   -0.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3168    1.1190    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5325    1.0874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220    1.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4298    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5325   -1.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2848   -1.4199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6219   -2.5787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8392   -2.0308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4298   -2.7469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7684   -3.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9793    1.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6879    2.8594    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  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
  6 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
  2 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
 10 17  1  0  0  0  0
 21 22  1  0  0  0  0
 16 24  2  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03127

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1N=NC(=N1)C1=NC=C(C=C1)C1=C(F)C=C(NCC(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H13FN6O2/c1-22-20-15(19-21-22)13-5-2-9(7-18-13)11-4-3-10(6-12(11)16)17-8-14(23)24/h2-7,17H,8H2,1H3,(H,23,24)

> <INCHI_KEY>
FPZODAVYJXEFCJ-UHFFFAOYSA-N

> <FORMULA>
C15H13FN6O2

> <MOLECULAR_WEIGHT>
328.307

> <EXACT_MASS>
328.108401846

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9972650747629077

> <JCHEM_AVERAGE_POLARIZABILITY>
32.87290486722589

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({3-fluoro-4-[6-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]phenyl}amino)acetic acid

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.630159183020731

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.050322489125932

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.357603327175029

> <JCHEM_PKA_STRONGEST_BASIC>
4.317506627437374

> <JCHEM_POLAR_SURFACE_AREA>
105.82000000000002

> <JCHEM_REFRACTIVITY>
107.73830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-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]methylidene}(oxo)-lambda6-sulfanebis(olate)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03127

> <NAME>
Ring-opened tedizolid metabolite

$$$$