91826967
  -OEChem-05222011043D

 39 42  0     1  0  0  0  0  0999 V2000
   -0.1584    2.0889    0.8366 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1699    0.7296   -0.1809 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0157   -1.0986    0.9606 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5755    2.1671    0.5505 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0247    0.0481   -0.3464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7583    0.8197   -0.7027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5163    0.7845   -0.6122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5285   -1.0536    0.7104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7431    0.3604   -0.2776 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7983   -0.7262    0.5050 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2199   -0.6552   -0.5515 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8053   -0.9799   -0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030    0.0048   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6840   -1.4689    0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8619    1.0815    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8977    1.0847    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156   -1.1177   -0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1822   -0.0801   -0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051    1.0424    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231   -1.1603   -0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6266   -0.1287   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2755   -1.1191    0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4067    0.8089   -0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6651   -1.1413    0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3539   -0.1583    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7884   -0.1326    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9270   -0.7664   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6925   -0.8698   -2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118   -1.9887   -0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658   -1.2703    1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6636   -2.5403    0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662    1.9835    0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202   -1.9769   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061   -2.0417   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2903   -1.6329    1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7166   -1.8787    1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659    1.6061   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1658   -1.9160    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5809    0.8340   -0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 35  1  0  0  0  0
  4 15  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 23  1  0  0  0  0
  6 25  2  0  0  0  0
  7  9  1  0  0  0  0
  7 26  2  0  0  0  0
  8 10  2  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03125

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@H]1CN(C(=O)O1)C1=CC(F)=C(C=C1)C1=CN=C(C=C1)C1=NNN=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13FN6O3/c17-13-5-10(23-7-11(8-24)26-16(23)25)2-3-12(13)9-1-4-14(18-6-9)15-19-21-22-20-15/h1-6,11,24H,7-8H2,(H,19,20,21,22)/t11-/m1/s1

> <INCHI_KEY>
MIXXTDJJUKULIC-LLVKDONJSA-N

> <FORMULA>
C16H13FN6O3

> <MOLECULAR_WEIGHT>
356.317

> <EXACT_MASS>
356.103316466

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9738507842390396

> <JCHEM_AVERAGE_POLARIZABILITY>
34.31691455969502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-3-{3-fluoro-4-[6-(2H-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]phenyl}-5-(hydroxymethyl)-1,3-oxazolidin-2-one

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
1.8832245273333332

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.608044787180223

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.428966600271952

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4961949756534818

> <JCHEM_POLAR_SURFACE_AREA>
117.12000000000002

> <JCHEM_REFRACTIVITY>
99.83990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e-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

$$$$