31833
  -OEChem-05082121493D

 37 40  0     0  0  0  0  0  0999 V2000
    5.3294    1.5950   -0.0094 I   4  0  0  0  0  0  0  0  0  0  0  0
    4.6186   -3.0063    0.0006 I   4  0  0  0  0  0  0  0  0  0  0  0
    0.6651    5.4907   -0.2088 I   4  0  0  0  0  0  0  0  0  0  0  0
   -1.0133   -5.3515   -0.1705 I   4  0  0  0  0  0  0  0  0  0  0  0
   -1.1860    0.1212   -2.9391 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3956    0.5248    2.4349 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3149    0.4891   -3.0130 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.9278    0.6902   -0.3205 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8592   -0.3450   -0.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6745    4.3271   -0.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1766   -5.0420   -0.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0385    1.3958    2.6767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098   -0.8635    2.8582 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261   -0.0073   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9595    1.1463   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5627   -1.2595   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310    0.1618   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314    0.9151   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223   -1.4550   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148    2.4784   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2516    0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2823   -2.4593   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2465    1.9723   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961    0.2341   -1.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5637   -2.6891   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4241    3.5398   -0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7909    3.2865   -0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2188   -3.7023   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5284    0.4148    0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6956   -3.9124   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4812    0.3971   -1.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1974    0.4873   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4338    0.1737    2.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5506    2.6952   -0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607   -2.3427   -0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766    3.9655   -0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5601    1.3406    3.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 28  1  0  0  0  0
  5 24  1  0  0  0  0
  6 29  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 27  1  0  0  0  0
 10 36  1  0  0  0  0
 11 30  2  0  0  0  0
 12 33  1  0  0  0  0
 12 37  1  0  0  0  0
 13 33  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  2  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 17 21  2  0  0  0  0
 17 24  1  0  0  0  0
 18 23  2  0  0  0  0
 19 25  2  0  0  0  0
 20 26  1  0  0  0  0
 20 34  1  0  0  0  0
 21 29  1  0  0  0  0
 21 33  1  0  0  0  0
 22 28  2  0  0  0  0
 22 35  1  0  0  0  0
 23 27  1  0  0  0  0
 24 31  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  2  0  0  0  0
 28 30  1  0  0  0  0
 29 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  ISO  4   1 131   2 131   3 131   4 131
M  END
> <DATABASE_ID>
DB09388

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=C(C(Cl)=C(Cl)C(Cl)=C1Cl)C1=C2C=C([131I])C(=O)C([131I])=C2OC2=C([131I])C(O)=C([131I])C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H4Cl4I4O5/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28/h1-2,29H,(H,31,32)/i25+4,26+4,27+4,28+4

> <INCHI_KEY>
VDNLFJGJEQUWRB-CJXAGYTBSA-N

> <FORMULA>
C20H4Cl4I4O5

> <MOLECULAR_WEIGHT>
989.67

> <EXACT_MASS>
987.5057807

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9982923780721995

> <JCHEM_AVERAGE_POLARIZABILITY>
63.84266835584939

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,5-tetrachloro-6-[6-hydroxy-2,4,5,7-tetra(¹³¹I)iodo-3-oxo-3H-xanthen-9-yl]benzoic acid

> <ALOGPS_LOGP>
6.02

> <JCHEM_LOGP>
9.258434683

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.233585001672419

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.384836978719723

> <JCHEM_PKA_STRONGEST_BASIC>
-2.14415115881572

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
176.05479999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.81e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Pam2CSK4

> <JCHEM_VEBER_RULE>
0

$$$$