Mrv1909 01152004422D          

 31 31  0  0  0  0            999 V2000
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   -0.3576    2.0574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    2.0592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585   -1.6503    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    0.8243    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    0.8252    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7808   -1.6488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922   -2.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885   -2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2070   -1.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  2  0  0  0  0
 19 20  1  0  0  0  0
  8 13  1  0  0  0  0
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  4  5  1  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB08947

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB08947

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Iopamidol

> <SYNONYMS>
Iopamidol; Iopamidolum

> <PRODUCTS>
Iopamidol; Iopamidol Injection USP; Isovue; Isovue 128 Inj 26%; Isovue 128 Injection; Isovue 200; Isovue 200 Inj 41%; Isovue 200 Injection; Isovue 250; Isovue 300; Isovue 300 Inj 61%; Isovue 300 Injection; Isovue 370; Isovue 370 Inj 76%; Isovue 370 Injection; Isovue Multipack-300; Isovue Multipack-370; Isovue-M; Isovue-M 200; Isovue-M 300; PMS-iopamidol

> <INTERNATIONAL_BRANDS>
Gastromiro; Iopamiro; Iopamiron; Jopamiro; Moiopamin; Oypalomin; Solutrast

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