DZG
  Mrv0541 02241213352D          

 30 33  0  0  0  0            999 V2000
   -4.6664    2.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6664    2.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9519    1.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9519    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374    0.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374    2.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230    1.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085    0.4925    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960    1.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2210   -0.2220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940    0.0800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3795    0.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    0.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3795   -1.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -0.7450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0494   -1.1575    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6369   -1.8720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7639   -1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783   -1.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073   -1.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6218   -1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6218   -2.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073   -2.8075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -2.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783   -2.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7639   -2.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10  9  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 12  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 20 18  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 23  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 21  2  0  0  0  0
 30 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07697

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(C=C1)S(=O)(=O)N1CCN(CC1)S(=O)(=O)C1=CC=C2OCCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N2O7S2/c1-26-15-2-4-16(5-3-15)29(22,23)20-8-10-21(11-9-20)30(24,25)17-6-7-18-19(14-17)28-13-12-27-18/h2-7,14H,8-13H2,1H3

> <INCHI_KEY>
HMGDKYUJSFVHIY-UHFFFAOYSA-N

> <FORMULA>
C19H22N2O7S2

> <MOLECULAR_WEIGHT>
454.517

> <EXACT_MASS>
454.086842448

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.154799171856532e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
45.45872829955195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
1.0656688069999989

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.430912971319307

> <JCHEM_POLAR_SURFACE_AREA>
102.45000000000002

> <JCHEM_REFRACTIVITY>
109.5012

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07697

> <DRUG_GROUPS>
experimental

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

$$$$