5345
  -OEChem-10061700173D

 46 49  0     0  0  0  0  0  0999 V2000
    0.1328   -0.3095   -2.3327 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4618   -3.4190    1.3126 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3330   -2.0017   -3.8659 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6545   -3.5446   -2.0323 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6458    0.1599   -1.0131 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9618    4.0410   -0.9530 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6875   -0.9456    2.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832   -2.1168    3.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0689   -2.5742    0.1790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3185    5.1703    1.3054 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8629   -0.6167   -2.4343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8709    4.8063   -1.8988 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275    1.4410   -1.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8907    0.0934   -0.2653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6545    3.0779   -1.7947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7018    5.0472   -0.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1713   -0.5053    0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1630   -1.1705    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436   -1.0576    0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153    1.0246    1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1282   -1.8300    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8407   -1.6749    2.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2112   -1.2252   -1.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914   -0.3036    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693    1.7566    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866   -2.3158    1.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4987    1.6896    2.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1690   -2.5382    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780   -0.8058   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093    3.1487    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2518   -1.9313   -1.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2264   -2.5819   -1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731   -2.8182    1.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4590    3.0817    2.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8189   -2.0632    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2951    3.8113    1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496    0.6871   -0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5786    1.2697   -0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -2.9274    1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888    1.1380    2.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1316   -3.7993    1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175    3.5916    2.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6077   -1.9910   -0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8142    5.5632    0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587   -0.6972   -2.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2595    4.2174   -2.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 28  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  2  0  0  0  0
  5 14  2  0  0  0  0
  5 29  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  2  0  0  0  0
  6 16  2  0  0  0  0
  6 30  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  8 22  2  0  0  0  0
  9 35  1  0  0  0  0
  9 43  1  0  0  0  0
 10 36  1  0  0  0  0
 10 44  1  0  0  0  0
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 12 46  1  0  0  0  0
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 17 19  1  0  0  0  0
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 18 23  1  0  0  0  0
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 19 26  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
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 24 29  1  0  0  0  0
 24 37  1  0  0  0  0
 25 30  1  0  0  0  0
 25 38  1  0  0  0  0
 26 33  2  0  0  0  0
 26 39  1  0  0  0  0
 27 34  2  0  0  0  0
 27 40  1  0  0  0  0
 28 32  2  0  0  0  0
 29 35  2  0  0  0  0
 30 36  2  0  0  0  0
 31 32  1  0  0  0  0
 33 35  1  0  0  0  0
 33 41  1  0  0  0  0
 34 36  1  0  0  0  0
 34 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13215

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=C(C=C1S(O)(=O)=O)C1(OC(=O)C2=C1C(Br)=C(Br)C(Br)=C2Br)C1=CC(=C(O)C=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H10Br4O10S2/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33/h1-6,25-26H,(H,28,29,30)(H,31,32,33)

> <INCHI_KEY>
OHTXTCNTQJFRIG-UHFFFAOYSA-N

> <FORMULA>
C20H10Br4O10S2

> <MOLECULAR_WEIGHT>
794.03

> <EXACT_MASS>
789.644891

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
56.417788674432856

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfophenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]benzene-1-sulfonic acid

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
7.090125390999999

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.7362194380166214

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.435657243208005

> <JCHEM_PKA_STRONGEST_BASIC>
-6.486712366557012

> <JCHEM_POLAR_SURFACE_AREA>
175.49999999999997

> <JCHEM_REFRACTIVITY>
142.77350000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfobromophthalein

> <JCHEM_VEBER_RULE>
0

$$$$