3741
  -OEChem-10051722033D

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    5.7540    0.9654   -1.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9188   -4.8191   -2.6269 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5347    1.8744    1.8104 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9367    1.6139    0.4477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0973    1.1725   -0.5305 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3501    1.7578    0.3950 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -1.2339   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019    0.8725    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1448   -0.5195    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4012   -3.3087   -1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854    1.5502   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873    2.7212   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6214    2.4178    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3031    1.6220    0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5870    1.7993   -0.0036 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.6404   -4.1718   -1.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8892    2.5559    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1095    2.1487   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654   -2.7392    2.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2672    3.3913    0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB09134

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCCN(C(=O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C18H24I3N3O9/c19-13-11(17(32)22-3-8(29)5-26)14(20)16(24(1-2-25)10(31)7-28)15(21)12(13)18(33)23-4-9(30)6-27/h8-9,25-30H,1-7H2,(H,22,32)(H,23,33)

> <INCHI_KEY>
AMDBBAQNWSUWGN-UHFFFAOYSA-N

> <FORMULA>
C18H24I3N3O9

> <MOLECULAR_WEIGHT>
807.115

> <EXACT_MASS>
806.86466

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
58.310495294120315

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N1,N3-bis(2,3-dihydroxypropyl)-5-[2-hydroxy-N-(2-hydroxyethyl)acetamido]-2,4,6-triiodobenzene-1,3-dicarboxamide

> <ALOGPS_LOGP>
-2.98

> <JCHEM_LOGP>
-2.1377355589999993

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.60745938995682

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.72407999261487

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5540463302144607

> <JCHEM_POLAR_SURFACE_AREA>
199.89

> <JCHEM_REFRACTIVITY>
144.57870000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ioversol

> <JCHEM_VEBER_RULE>
0

$$$$