448661
  -OEChem-10051719523D

 54 57  0     0  0  0  0  0  0999 V2000
   -3.9844    2.6622    3.6382 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535    4.4689   -1.0209 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4956   -3.0164    1.8264 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439    3.0123   -1.3839 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8258   -3.4752   -0.9783 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229   -4.4694    1.9094 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7647   -2.2541    3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5692   -0.2774   -1.4122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243    4.5582    1.8421 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429    3.9042   -0.2726 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9479    3.0804   -2.6015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6497   -2.6048    0.6160 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3937    3.1850   -1.7938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054   -1.5066    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6335   -1.3999   -0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491   -2.8006   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8417   -2.6186   -1.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930   -2.4494    1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2378   -3.3144    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6302   -0.6542    0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091   -3.1511   -2.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5688   -1.1428    1.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127   -0.2711   -0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1952    1.0158   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462   -2.9225   -3.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727   -1.2502    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9201   -0.2091    1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468   -0.9968   -1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166    1.3679   -0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4607    1.9609   -0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6519    1.2010    1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9420    1.1048    0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689    0.3170   -1.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3565    2.4018    1.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653    3.1619   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6131    3.3823    1.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457   -4.3298    0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9104    0.3650    1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0079   -4.2306   -1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8792   -2.7200   -1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525   -0.4759    2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8233   -3.3204   -0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5782   -1.8534   -3.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4583   -3.3497   -4.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7072   -3.3940   -3.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1297   -0.3886    2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2521   -1.8087   -1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1185    1.7755   -1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2301    0.4283    1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1490    1.9067    1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2960    0.4981   -2.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    3.2297   -2.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9718    3.7909   -1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7137    4.5331    2.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  2  0  0  0  0
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  8 23  2  0  0  0  0
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  9 54  1  0  0  0  0
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 35 36  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02259

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VSYGXLAJQDAWCZ-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(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H18Br2N2O7S2/c1-2-19-21(22(28)12-9-17(24)23(29)18(25)10-12)16-8-7-15(11-20(16)34-19)36(32,33)27-13-3-5-14(6-4-13)35(26,30)31/h3-11,27,29H,2H2,1H3,(H2,26,30,31)

> <INCHI_KEY>
VSYGXLAJQDAWCZ-UHFFFAOYSA-N

> <FORMULA>
C23H18Br2N2O7S2

> <MOLECULAR_WEIGHT>
658.336

> <EXACT_MASS>
655.892217614

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.3194824586951002

> <JCHEM_AVERAGE_POLARIZABILITY>
58.49787765140155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N-(4-sulfamoylphenyl)-1-benzofuran-6-sulfonamide

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
4.641441954666666

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.307115830344224

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.107735761445826

> <JCHEM_PKA_STRONGEST_BASIC>
-3.073931163556959

> <JCHEM_POLAR_SURFACE_AREA>
156.76999999999998

> <JCHEM_REFRACTIVITY>
141.3649

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$