44129612
  -OEChem-10051721163D

 32 34  0     1  0  0  0  0  0999 V2000
   -4.2958    0.5094    2.1547 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5335    1.6993   -1.5512 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4071   -2.2553   -1.9255 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0195   -2.9611    0.9612 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6010   -0.3612    2.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415   -1.1368   -0.3983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301   -0.7484   -1.4298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4984    0.2633   -0.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930   -3.1622   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995   -2.4438    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396   -0.2686    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3018   -0.0345    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6003    1.5081   -1.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5064    0.1077    1.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3757    0.2236   -0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2071    0.9123    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5058    2.4547   -1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088    0.9764    1.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3782    1.0919   -0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3090    2.1570    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4448    1.4683    0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130   -0.3818   -2.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6027   -4.1781   -0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944   -3.2072    0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2271   -0.9889    0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9803    1.7549   -2.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338   -0.0745   -1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5850    3.4239   -1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725    1.2782    2.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0091    2.9060    0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2206    2.1443    1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8051    0.0097    3.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 14  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 20  2  0  0  0  0
 17 20  1  0  0  0  0
 17 28  1  0  0  0  0
 18 21  2  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08236

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$