Mrv1909 12152018032D          

 33 37  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253    6.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3099    6.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    7.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    7.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    7.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    8.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    8.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    7.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    6.2599    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3817    6.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    5.6526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
  8 25  1  0  0  0  0
 25 26  1  0  0  0  0
  5 26  1  0  0  0  0
  4 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  2  0  0  0  0
  2 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16040

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC(N2CCN(CCCCN3C(=O)C4=C(C=CC=C4)S3(=O)=O)CC2)=C2OCCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H26ClN3O5S/c24-17-15-19(22-20(16-17)31-13-14-32-22)26-11-9-25(10-12-26)7-3-4-8-27-23(28)18-5-1-2-6-21(18)33(27,29)30/h1-2,5-6,15-16H,3-4,7-14H2

> <INCHI_KEY>
LYXKFNHUJJDTIA-UHFFFAOYSA-N

> <FORMULA>
C23H26ClN3O5S

> <MOLECULAR_WEIGHT>
491.99

> <EXACT_MASS>
491.1281698

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6272979582310695

> <JCHEM_AVERAGE_POLARIZABILITY>
51.35014474123314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl}-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
3.123873501333332

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.226112118527459

> <JCHEM_POLAR_SURFACE_AREA>
79.39

> <JCHEM_REFRACTIVITY>
127.1309

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16040

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
DU125530

$$$$