Mrv1909 05222015072D          

 28 31  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   -0.1483    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
   -3.2848    0.7489    0.0000 C   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
   -3.8392    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4298    2.0759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4532   -0.0588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7685    2.8282    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
   -3.2852    3.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5893    2.9110    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 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
  2 14  1  0  0  0  0
 15 19  2  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
 24 22  2  0  0  0  0
 25 23  1  0  0  0  0
 25 24  1  0  0  0  0
 10 21  1  0  0  0  0
 25 26  1  0  0  0  0
 18 20  1  1  0  0  0
 20 27  1  0  0  0  0
 20 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03126

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H13FN6O4/c1-23-21-15(20-22-23)13-5-2-9(7-19-13)11-4-3-10(6-12(11)18)24-8-14(16(25)26)28-17(24)27/h2-7,14H,8H2,1H3,(H,25,26)/t14-/m1/s1

> <INCHI_KEY>
ZVOALCPUWJGRDY-CQSZACIVSA-N

> <FORMULA>
C17H13FN6O4

> <MOLECULAR_WEIGHT>
384.327

> <EXACT_MASS>
384.098231086

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998148992286123

> <JCHEM_AVERAGE_POLARIZABILITY>
36.83221116875321

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <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-oxazolidine-5-carboxylic acid

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
2.4514546356666664

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.267486798727137

> <JCHEM_PKA_STRONGEST_BASIC>
-1.748159053186889

> <JCHEM_POLAR_SURFACE_AREA>
123.33000000000001

> <JCHEM_REFRACTIVITY>
114.92330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e-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>
DBMET03126

> <NAME>
Carboxy tedizolid

> <UNII>
G5ADH118ED

$$$$