448662
  -OEChem-10051720133D

 60 64  0     0  0  0  0  0  0999 V2000
   -2.4531   -4.1729   -3.3345 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1971   -4.1092    1.7599 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7790    3.8880   -1.8637 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9506   -0.6676    2.3081 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1737   -2.5144   -1.0765 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6893    2.7308    0.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5052    3.1970   -2.9209 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241    5.1534   -2.1695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8954   -1.2724    1.1485 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4004   -0.6918    2.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3829   -0.6822    3.6511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258   -4.9836   -1.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8192    4.1345   -0.5132 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574   -1.9713    1.4202 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5363   -1.5794   -0.6009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3541    1.0401   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5130    0.4890    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107    2.4205   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2883    1.5548    0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4348    2.8048   -1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5830    3.3382   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1919    0.5257   -0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5888    1.6623    1.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405    1.4241   -1.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8505   -0.8917    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3331    2.9763    0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4624    1.7197    3.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9362   -1.9809    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265    0.7383    1.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5363    2.4154   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6211    2.4307    1.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0348    1.2923    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1198    1.3075    1.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785   -2.4468    0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0921   -2.4725   -1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403   -3.4899   -1.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1266   -3.4640    0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2575   -3.9854   -0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206   -1.9796   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1924   -2.1880   -2.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4024   -1.6999   -1.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7564    4.4040   -0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9889   -0.5328   -0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2462    0.8324    1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1007    2.5724    1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556    1.0151   -1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5380    4.8941    0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8549    2.5763    3.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4519    1.8154    3.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9898    0.8114    3.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0968    2.8437   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6876    2.8728    1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9878    0.8847    0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5482    0.8905    2.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8878   -2.0307    1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8625   -2.0770   -1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3685   -2.3583    1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6618   -5.2168   -2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8688   -2.3626   -3.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2278   -1.4128   -2.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3 13  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  2  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  9 25  2  0  0  0  0
 12 38  1  0  0  0  0
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 13 26  1  0  0  0  0
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 41 60  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03311

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1=C(C(=O)C2=CC(Br)=C(O)C(Br)=C2)C2=C(O1)C=C(C=C2)S(=O)(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C26H19Br2N3O7S3/c1-2-21-23(24(32)14-11-19(27)25(33)20(28)12-14)18-8-7-17(13-22(18)38-21)41(36,37)30-15-3-5-16(6-4-15)40(34,35)31-26-29-9-10-39-26/h3-13,30,33H,2H2,1H3,(H,29,31)

> <INCHI_KEY>
SXKBTDJJEQQEGE-UHFFFAOYSA-N

> <FORMULA>
C26H19Br2N3O7S3

> <MOLECULAR_WEIGHT>
741.448

> <EXACT_MASS>
738.875187341

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8981964553425217

> <JCHEM_AVERAGE_POLARIZABILITY>
63.81569718213747

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N-{4-[(1,3-thiazol-2-yl)sulfamoyl]phenyl}-1-benzofuran-6-sulfonamide

> <ALOGPS_LOGP>
5.08

> <JCHEM_LOGP>
5.866119254333333

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.727805469916545

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.099942288001982

> <JCHEM_PKA_STRONGEST_BASIC>
0.5906596168261752

> <JCHEM_POLAR_SURFACE_AREA>
155.66999999999996

> <JCHEM_REFRACTIVITY>
160.7209

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$