915
  Mrv0541 02241213202D          

 24 25  0  0  0  0            999 V2000
   -0.3646    1.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790    1.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790    2.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646    3.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499    2.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499    1.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646    4.0483    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7935    3.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646    0.7483    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646   -0.0767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499   -0.4892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0644   -0.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644    0.7483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7788    1.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7788   -0.4892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1896    0.7483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4604    0.7483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499   -1.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644   -1.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644   -2.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499   -2.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646   -2.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646   -1.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499    0.0947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  2  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 24  1  6  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07290

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB07290

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-2-{[(4-FLUORO-3-METHYLPHENYL)SULFONYL]AMINO}-N-HYDROXY-2-TETRAHYDRO-2H-PYRAN-4-YLACETAMIDE

$$$$