51349053
  -OEChem-12152013133D

 31 33  0     0  0  0  0  0  0999 V2000
    4.2559   -0.2416    2.7143 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   -0.2605   -2.7235 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200   -2.0237    0.0066 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4148   -2.6735   -1.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306   -2.6720    1.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0077    2.4685   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4015   -0.6688   -0.0077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8972    0.2851    0.0095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463   -1.1724    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293   -0.5414    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2959    0.5795    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126    1.2469    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5111   -0.4844   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8956    1.8337   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4947    0.7458    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0967    0.7769   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2955    1.9271   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460    0.5050   -1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546    0.5110    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4658    0.0353    1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4572    0.0292   -1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171   -0.2056   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0848   -1.4530   -0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0985   -1.4459    0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1205   -1.3807   -0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3270    2.7555    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1787    0.8735   -0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7664    2.9069   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6267    0.6893   -2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419    0.7007    2.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6941   -0.7713    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7 22  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 21  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  2  0  0  0  0
 19 30  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB16145

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=C(Cl)C=C(C=C1Cl)C(=O)N1CS(=O)(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H9Cl2NO4S/c15-9-5-8(6-10(16)13(9)18)14(19)17-7-22(20,21)12-4-2-1-3-11(12)17/h1-6,18H,7H2

> <INCHI_KEY>
VOFLAIHEELWYGO-UHFFFAOYSA-N

> <FORMULA>
C14H9Cl2NO4S

> <MOLECULAR_WEIGHT>
358.19

> <EXACT_MASS>
356.9629343

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9575005073226658

> <JCHEM_AVERAGE_POLARIZABILITY>
32.54036138356274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3,5-dichloro-4-hydroxybenzoyl)-2,3-dihydro-1lambda6,3-benzothiazole-1,1-dione

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.611384554333333

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.177470730453122

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.647315523155643

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6757614204651334

> <JCHEM_POLAR_SURFACE_AREA>
74.68

> <JCHEM_REFRACTIVITY>
83.07980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e-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

$$$$