Mrv1909 11142221362D          

 60 63  0  0  0  0            999 V2000
   11.9963    0.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2818   -0.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2818    1.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5673   -0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7220    0.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5647    0.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937    0.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7082    1.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8516    0.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2805    0.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9950    1.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4239    1.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1384    0.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.8343   -1.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7386    0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7107   -0.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9046    0.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9963   -0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3494   -0.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4566    0.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5673    0.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0741    1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2000    0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0440    0.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7687    2.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9181    0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6548   -1.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4332    1.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3795    0.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4252   -1.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2235    0.0151    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2838    2.6848    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5825   -0.1573    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   13.4252   -2.6848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1397   -1.4473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7107   -1.4473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0441   -0.3768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2372   -0.2053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1509    0.6151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1397   -1.7285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0075    1.0276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8641    0.6151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2792    1.0276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4226    0.6151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8529    1.0276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6127    1.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8946    1.5224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB17104

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)NCC1=CC=C(OCCOCCOCCOCCOCCOCCOCCN2C=C(COC3=C(I)C=C(OC4=C(I)C=C(CC(O)=O)C=C4I)C=C3I)N=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H48I4N6O11/c40-32-19-28(21-36(50)51)20-33(41)38(32)60-31-22-34(42)37(35(43)23-31)59-26-29-25-49(48-47-29)5-6-52-7-8-53-9-10-54-11-12-55-13-14-56-15-16-57-17-18-58-30-3-1-27(2-4-30)24-46-39(44)45/h1-4,19-20,22-23,25H,5-18,21,24,26H2,(H,50,51)(H4,44,45,46)

> <INCHI_KEY>
DVWARFPIVDNTDK-UHFFFAOYSA-N

> <FORMULA>
C39H48I4N6O11

> <MOLECULAR_WEIGHT>
1284.462

> <EXACT_MASS>
1283.95599

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.186032131482042e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
108.7507048715446

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{4-[(1-{20-[4-(carbamimidamidomethyl)phenoxy]-3,6,9,12,15,18-hexaoxaicosan-1-yl}-1H-1,2,3-triazol-4-yl)methoxy]-3,5-diiodophenoxy}-3,5-diiodophenyl)acetic acid

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
5.03157701179851

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9430269779678018

> <JCHEM_PKA_STRONGEST_BASIC>
11.949082067491782

> <JCHEM_POLAR_SURFACE_AREA>
212.9799999999999

> <JCHEM_REFRACTIVITY>
280.87159999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ioflubenzamide i-131

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17104

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
BG-P400-TAT

> <SYNONYMS>
[4-(4-{1-[2-(2-{2-[2-(2-{2-[2-(4-guanidinomethyl-phenoxy)-ethoxy]-ethoxy}-ethoxy)-ethoxy]-ethoxy}-ethoxy)-ethyl]-1H-[1,2,3]triazol-4-ylmethoxy}-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]-acetic acid; 2-[4-[4-[[1-[2-[2-[2-[2-[2-[2-[2-[4-[(Diaminomethylideneamino)methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid

$$$$