25474
  -OEChem-07041816033D

 37 40  0     0  0  0  0  0  0999 V2000
    5.3333    1.5826    0.0133 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.6106   -3.0167   -0.0090 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787    5.4901    0.2105 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269   -5.3479    0.1730 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    0.1278    2.9403 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3910    0.5282   -2.4391 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3184    0.4987    3.0092 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.9270    0.7004    0.3141 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8582   -0.3511    0.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    4.3190    0.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638   -5.0464    0.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339    1.3973   -2.6769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2050   -0.8622   -2.8559 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260   -0.0063    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9622    1.1449    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5594   -1.2599    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308    0.1664    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3336    0.9102    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185   -1.4590    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5209    2.4782    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410    0.2553   -0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2885   -2.4576    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2512    1.9652    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0977    0.2411    1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5567   -2.6945    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328    3.5372    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7989    3.2806    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2095   -3.7018    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5259    0.4198   -0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6856   -3.9156    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4827    0.4055    1.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1968    0.4947    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    0.1757   -2.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5439    2.6976    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3665   -2.3383    0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5862    3.9551    0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5548    1.3408   -3.5311 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  END
> <DATABASE_ID>
DB11182

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C1=C2C=C(I)C(=O)C(I)=C2OC2=C(I)C(O)=C(I)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)

> <INCHI_KEY>
VDNLFJGJEQUWRB-UHFFFAOYSA-N

> <FORMULA>
C20H4Cl4I4O5

> <MOLECULAR_WEIGHT>
973.673

> <EXACT_MASS>
971.499157746

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
63.796555816655115

> <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-tetraiodo-3-oxo-3H-xanthen-9-yl)benzoic acid

> <ALOGPS_LOGP>
6.02

> <JCHEM_LOGP>
8.779879630399448

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.237145148984362

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5476706384829093

> <JCHEM_PKA_STRONGEST_BASIC>
1.8860017159209879

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
176.0548

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.81e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rose bengal

> <JCHEM_VEBER_RULE>
0

$$$$