B11
  Mrv0541 02231217482D          

 33 36  0  0  0  0            999 V2000
    4.4324    2.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469    2.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469    1.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4324    1.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    1.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    2.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035    2.8221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035    1.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035    0.3471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2890   -0.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2890   -0.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746   -1.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601   -0.8904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601   -0.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746    0.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456   -1.3029    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689   -1.7154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2669   -0.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581   -2.0174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2833   -1.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9978   -1.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7123   -1.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7123   -0.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9978   -0.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2833   -0.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4267   -1.7154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1412   -1.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8557   -1.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5702   -1.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5702   -0.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8557   -0.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1412   -0.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2846   -0.0654    0.0000 F   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
  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
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04632

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=C(CNC2CCN(CC2)S(=O)(=O)NC2=CC(OC3=CC=C(F)C=C3)=CC=C2)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H26FN3O4S/c25-19-8-10-22(11-9-19)32-23-6-3-5-21(16-23)27-33(30,31)28-14-12-20(13-15-28)26-17-18-4-1-2-7-24(18)29/h1-11,16,20,26-27,29H,12-15,17H2

> <INCHI_KEY>
JHHBGNIRSUTQAS-UHFFFAOYSA-N

> <FORMULA>
C24H26FN3O4S

> <MOLECULAR_WEIGHT>
471.544

> <EXACT_MASS>
471.16280523

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9259491791018027

> <JCHEM_AVERAGE_POLARIZABILITY>
47.593352823544606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[3-(4-fluorophenoxy)phenyl]-4-{[(2-hydroxyphenyl)methyl]amino}piperidine-1-sulfonamide

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
1.8936999293876906

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.22181619589314

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.100020453350988

> <JCHEM_PKA_STRONGEST_BASIC>
10.82697289979342

> <JCHEM_POLAR_SURFACE_AREA>
90.89999999999999

> <JCHEM_REFRACTIVITY>
124.5164

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04632

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2-HYDROXYBENZYLAMINO)-N-(3-(4-FLUOROPHENOXY)PHENYL)PIPERIDINE-1-SULFONAMIDE

$$$$