4369384
  -OEChem-10051720593D

 42 43  0     1  0  0  0  0  0999 V2000
    0.6742   -1.8938    1.3620 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4501    1.9205   -1.0296 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219    3.6641   -0.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2779   -1.9094    0.2038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5098   -3.0014    0.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1236   -2.1349    2.7198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6930   -2.9449   -2.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615   -0.9815    1.4075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8847   -1.9605   -1.6354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0905    0.8389    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3459   -0.4607    0.1565 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7580    1.3906   -0.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1497    1.8936    1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3903    2.7498   -0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8718    3.2246    1.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2839   -1.5102   -0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090   -0.7469    0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512   -0.7131   -0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344    0.0956    1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    0.1915   -1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302    1.0002    0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5865    1.0482   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0131    0.2398   -2.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8828    0.6440    1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680   -0.2418   -0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5278    0.7086   -1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019    1.5046   -1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975    2.0388    0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510    1.5779    2.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7857    3.1706   -1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2246    2.6668    0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6698    3.1532    1.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1666    3.9893    1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1668   -0.6827    2.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1479   -1.5715   -2.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841   -1.3824   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    0.0801    2.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0046    1.6689    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109   -3.7450   -1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1886   -0.2636   -3.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0287    1.2763   -3.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487   -0.2491   -3.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  2  0  0  0  0
  7  9  1  0  0  0  0
  7 39  1  0  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  9 16  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 16  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07290

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](NS(=O)(=O)C1=CC(C)=C(F)C=C1)(C1CCOCC1)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C14H19FN2O5S/c1-9-8-11(2-3-12(9)15)23(20,21)17-13(14(18)16-19)10-4-6-22-7-5-10/h2-3,8,10,13,17,19H,4-7H2,1H3,(H,16,18)/t13-/m1/s1

> <INCHI_KEY>
LUCFRFDOOYLALP-CYBMUJFWSA-N

> <FORMULA>
C14H19FN2O5S

> <MOLECULAR_WEIGHT>
346.374

> <EXACT_MASS>
346.099870623

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.022295657231282583

> <JCHEM_AVERAGE_POLARIZABILITY>
32.835922987528086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-(4-fluoro-3-methylbenzenesulfonamido)-N-hydroxy-2-(oxan-4-yl)acetamide

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
0.7606780770000001

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.825867625224229

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.67549802626008

> <JCHEM_PKA_STRONGEST_BASIC>
-4.122808519204154

> <JCHEM_POLAR_SURFACE_AREA>
104.73

> <JCHEM_REFRACTIVITY>
81.0804

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$