65492
  -OEChem-01142023423D

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M  END
> <DATABASE_ID>
DB08947

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H](O)C(=O)NC1=C(I)C(C(=O)NC(CO)CO)=C(I)C(C(=O)NC(CO)CO)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1

> <INCHI_KEY>
XQZXYNRDCRIARQ-LURJTMIESA-N

> <FORMULA>
C17H22I3N3O8

> <MOLECULAR_WEIGHT>
777.0853

> <EXACT_MASS>
776.854094955

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00011696967206711681

> <JCHEM_AVERAGE_POLARIZABILITY>
54.77765723805161

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N1,N3-bis(1,3-dihydroxypropan-2-yl)-5-[(2S)-2-hydroxypropanamido]-2,4,6-triiodobenzene-1,3-dicarboxamide

> <ALOGPS_LOGP>
-2.34

> <JCHEM_LOGP>
-0.7429353733333335

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.016581105136034

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.004146678468762

> <JCHEM_PKA_STRONGEST_BASIC>
-2.78581950294158

> <JCHEM_POLAR_SURFACE_AREA>
188.45

> <JCHEM_REFRACTIVITY>
139.6644

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iotroxic acid

> <JCHEM_VEBER_RULE>
0

$$$$