DYY
  Mrv0541 02241213352D          

 30 33  0  0  0  0            999 V2000
    1.9214    0.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6358    0.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503    0.4561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648    0.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648    1.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503    2.1061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6358    1.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9214    2.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    1.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    0.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924    0.4561    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049   -0.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    1.1706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2220    0.0436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2220   -0.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365   -1.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365    0.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510    0.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510   -0.7814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655   -1.1939    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7780   -0.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9530   -1.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0799   -1.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7944   -1.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7944   -0.3689    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5089   -1.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5089   -2.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7944   -2.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0799   -2.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655   -2.8439    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  1  2  0  0  0  0
  2  7  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 12 11  2  0  0  0  0
 14 11  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 22 20  2  0  0  0  0
 23 29  1  0  0  0  0
 24 23  2  0  0  0  0
 24 26  1  0  0  0  0
 25 24  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 29 28  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07692

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB07692

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[(2,6-difluorophenyl)sulfonyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine

$$$$