N24
  Mrv0541 02241213572D          

 22 24  0  0  0  0            999 V2000
    0.3017    0.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017    1.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161    2.0831    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128    2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1273    1.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1273    0.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128    0.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128   -0.3919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0802   -0.8768    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8253   -1.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -1.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846   -2.3288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2546   -0.8768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0393   -0.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    0.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954    0.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085   -0.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370   -0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6524   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808   -1.9809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1669    1.2470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9331   -0.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  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
M  END
> <DATABASE_ID>
DB08236

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(SCC(=O)N1C1=CC(Cl)=CC=C1O)C1=CC=CC(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H11BrClNO2S/c16-10-3-1-2-9(6-10)15-18(14(20)8-21-15)12-7-11(17)4-5-13(12)19/h1-7,15,19H,8H2/t15-/m0/s1

> <INCHI_KEY>
KEGQNJITMFBVAC-HNNXBMFYSA-N

> <FORMULA>
C15H11BrClNO2S

> <MOLECULAR_WEIGHT>
384.675

> <EXACT_MASS>
382.938239645

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.07196494209183968

> <JCHEM_AVERAGE_POLARIZABILITY>
32.98468549875859

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(3-bromophenyl)-3-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidin-4-one

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
4.248616251666666

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.60830294454266

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.110443402387439

> <JCHEM_PKA_STRONGEST_BASIC>
-6.1943934949170805

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
88.5478

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08236

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-(3-bromophenyl)-3-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidin-4-one

$$$$