25210493
  -OEChem-10051721073D

 48 51  0     0  0  0  0  0  0999 V2000
    1.6084    2.4460    0.3497 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626   -1.8685   -0.1325 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1581   -0.4625   -2.4214 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2228   -0.8389    2.3135 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8130    2.8234    1.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5146    3.4465   -0.6914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9307   -2.6758    1.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8930   -2.4773   -1.4448 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1708   -0.9964    1.5516 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8667   -1.3590   -1.2224 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467    1.4108    0.2494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5012   -0.8330   -0.0320 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    0.8023   -1.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325    0.3973    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868    0.1803   -1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2581   -0.2250    1.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8879    1.3147   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1620   -0.6761   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5383    0.5741    0.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2512    1.1673   -1.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5552   -0.3128    0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6592   -0.1096   -1.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6921   -0.3010    1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9001   -0.4803   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2587    0.2708   -1.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3976   -1.5950    1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6862    0.8324   -1.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7192    0.6409    1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2027   -2.3030   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2162    1.2075    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434    0.0213   -1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0646    1.5674   -1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807    0.8695    2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865   -0.3857    1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1305    0.9722   -0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5377   -0.2932   -2.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3131   -0.9898    2.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0075    0.5463    1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2696    0.6826    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7593    1.7369   -2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291    0.1556   -2.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7053   -2.3089    1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1639   -0.8129    1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0728    1.2734   -2.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1316    0.9330    2.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -2.8050   -0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4067   -3.0558   -0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0157    1.9410    0.1132 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 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  9 21  1  0  0  0  0
  9 26  1  0  0  0  0
 10 24  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 25  2  0  0  0  0
 20 40  1  0  0  0  0
 21 24  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  1  0  0  0  0
 25 41  1  0  0  0  0
 26 29  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 30  2  0  0  0  0
 27 44  1  0  0  0  0
 28 30  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07692

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=CC=CC(F)=C1S(=O)(=O)N1CCN(CC1)S(=O)(=O)C1=CC=C2OCCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18F2N2O6S2/c19-14-2-1-3-15(20)18(14)30(25,26)22-8-6-21(7-9-22)29(23,24)13-4-5-16-17(12-13)28-11-10-27-16/h1-5,12H,6-11H2

> <INCHI_KEY>
SHWNKRPMUBFWKE-UHFFFAOYSA-N

> <FORMULA>
C18H18F2N2O6S2

> <MOLECULAR_WEIGHT>
460.472

> <EXACT_MASS>
460.057434108

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.704477141213364e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
42.18920335293866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,6-difluorobenzenesulfonyl)-4-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)piperazine

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
1.5087439453333324

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.63948134047371

> <JCHEM_POLAR_SURFACE_AREA>
93.22

> <JCHEM_REFRACTIVITY>
103.4708

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$