69439
  -OEChem-07041816123D

 37 41  0     0  0  0  0  0  0999 V2000
    4.6571    2.2294   -1.1510 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.6653   -2.2149   -1.1492 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.1171    5.5177    1.1919 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.1332   -5.5191    1.1864 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871    0.0023   -2.5686 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1274   -0.0067    1.3221 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1077   -0.0011   -3.7447 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5822   -0.0042   -1.8084 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652   -0.0022    2.0425 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651    0.0037   -0.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7087   -0.0079    3.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9505    4.7195   -0.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659   -4.7110   -0.1338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319   -0.0008    0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3860   -0.0022   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905    1.2592    0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6941   -1.2583    0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874   -0.0041    0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700    1.1833   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9736   -1.1780   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361   -0.0044    2.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5561   -0.0016   -1.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1909    2.5257    0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981   -2.5265    0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7866   -0.0054    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7271    2.3398   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7345   -2.3321   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582   -0.0030   -2.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491    3.6791    0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9601   -3.6775    0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9660   -0.0047   -1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166    3.5861    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2277   -3.5802    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036    2.6033    1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7963   -2.6074    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8009    4.4686   -0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507   -5.4771    0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 22  1  0  0  0  0
  6 25  1  0  0  0  0
  7 28  1  0  0  0  0
  8 31  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  2  0  0  0  0
 12 32  1  0  0  0  0
 12 36  1  0  0  0  0
 13 33  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 22  1  0  0  0  0
 16 19  1  0  0  0  0
 16 23  2  0  0  0  0
 17 20  1  0  0  0  0
 17 24  2  0  0  0  0
 18 21  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  2  0  0  0  0
 20 27  2  0  0  0  0
 22 28  2  0  0  0  0
 23 29  1  0  0  0  0
 23 34  1  0  0  0  0
 24 30  1  0  0  0  0
 24 35  1  0  0  0  0
 25 31  2  0  0  0  0
 26 32  1  0  0  0  0
 27 33  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  2  0  0  0  0
M  END
> <DATABASE_ID>
DB14214

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=C(I)C2=C(C=C1I)C1(OC(=O)C3=C1C(Cl)=C(Cl)C(Cl)=C3Cl)C1=CC(I)=C(O)C(I)=C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C20H4Cl4I4O5/c21-9-7-8(10(22)12(24)11(9)23)20(33-19(7)31)3-1-5(25)15(29)13(27)17(3)32-18-4(20)2-6(26)16(30)14(18)28/h1-2,29-30H

> <INCHI_KEY>
IICCLYANAQEHCI-UHFFFAOYSA-N

> <FORMULA>
C20H4Cl4I4O5

> <MOLECULAR_WEIGHT>
973.66

> <EXACT_MASS>
971.49916

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
63.38219442160446

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,6,7-tetrachloro-3',6'-dihydroxy-2',4',5',7'-tetraiodo-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one

> <ALOGPS_LOGP>
5.85

> <JCHEM_LOGP>
10.012299442

> <ALOGPS_LOGS>
-6.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.101299220617569

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.498635485730442

> <JCHEM_PKA_STRONGEST_BASIC>
-3.789119963983381

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
163.88930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.19e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rose bengal

> <JCHEM_VEBER_RULE>
0

$$$$