91827135
  -OEChem-05222011073D

 41 44  0     1  0  0  0  0  0999 V2000
    0.1194    2.0881   -0.9536 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2401    1.0388    0.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6033    2.3664   -0.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0583   -2.4080    0.0108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1913   -0.7001   -1.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1196    0.2828    0.4032 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931    0.7657    0.6020 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4449    0.6165    0.4749 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6491    0.1269    0.1479 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3657   -1.2905   -0.7436 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6503   -1.0025   -0.5737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9268   -0.6887    1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3360   -0.2936    0.7282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7012    0.1796    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9231    1.3233   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9638    1.1997   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499   -0.9417    0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0759   -0.0225    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9029   -1.1202   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5753    1.0988   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6614   -1.0428    0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5161   -0.1317    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140   -1.1859   -0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    0.8095    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5006   -1.2654   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2383   -0.2735   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6724   -0.3051   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8704    0.7763    0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7568   -0.5714    2.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6843   -1.7110    0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0215   -0.3142    1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4038    2.0940   -0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5807   -1.7550    1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725   -1.9218    1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172   -1.9519   -1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429    1.6551    1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9616   -2.0899   -1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4298   -2.9672   -0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6680    1.8315    0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    0.6870   -0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.2823    1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  1  0  0  0  0
  4 38  1  0  0  0  0
  5 19  2  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 24  1  0  0  0  0
  7 26  2  0  0  0  0
  8  9  1  0  0  0  0
  8 27  2  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 19  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 20  1  0  0  0  0
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 17 21  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
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 23 35  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 37  1  0  0  0  0
 26 27  1  0  0  0  0
 28 39  1  0  0  0  0
 28 40  1  0  0  0  0
 28 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03126

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZVOALCPUWJGRDY-CQSZACIVSA-N/SDF?record_type=3d

> <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

$$$$