9841854
  -OEChem-10051722453D

 41 43  0     0  0  0  0  0  0999 V2000
   -5.0420   -0.0060    0.0195 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071    4.1011    1.7838 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553   -2.5875    0.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -0.8743   -0.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6370   -0.6248   -1.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5808   -0.2971    1.3408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0176    1.6881   -0.2015 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -2.6875    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180   -1.2563   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484   -0.3695   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8409   -1.2406    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049   -3.2603    1.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9792   -3.5387   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5959   -0.9404    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712    1.0798   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3139   -0.9516   -1.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2572   -0.6394    1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9298    1.9210    0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353    1.6536   -1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3333   -0.3652    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790   -0.6646   -1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6223   -0.3526    1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519    3.3070    0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8574    3.0395   -1.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9158    3.8662   -0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071   -2.6323    2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1973   -3.3345    1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845   -4.2552    1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912   -3.1089   -1.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5549   -4.5454   -0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -3.6225   -1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8180   -1.1814   -2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165   -0.6237    2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583    1.5021    1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895    1.0238   -2.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2113   -0.6735   -2.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1100   -0.1156    2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8290    3.4751   -2.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9328    4.9454   -0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3255    2.0549   -1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2854    2.2769    0.5966 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  7  1  0  0  0  0
  1 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  2  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  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
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 21  1  0  0  0  0
 16 32  1  0  0  0  0
 17 22  2  0  0  0  0
 17 33  1  0  0  0  0
 18 23  1  0  0  0  0
 18 34  1  0  0  0  0
 19 24  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12399

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1(C)OC(=C(C1=O)C1=CC=CC(F)=C1)C1=CC=C(C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H16FNO4S/c1-18(2)17(21)15(12-4-3-5-13(19)10-12)16(24-18)11-6-8-14(9-7-11)25(20,22)23/h3-10H,1-2H3,(H2,20,22,23)

> <INCHI_KEY>
IJWPAFMIFNSIGD-UHFFFAOYSA-N

> <FORMULA>
C18H16FNO4S

> <MOLECULAR_WEIGHT>
361.39

> <EXACT_MASS>
361.078407336

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
35.4557337596313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxo-4,5-dihydrofuran-2-yl]benzene-1-sulfonamide

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
2.944671925333333

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.085904346625831

> <JCHEM_PKA_STRONGEST_BASIC>
-4.926099413480601

> <JCHEM_POLAR_SURFACE_AREA>
86.46000000000001

> <JCHEM_REFRACTIVITY>
92.72900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$