Mrv1909 12141922362D          

 68 67  0  0  0  0            999 V2000
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   -4.7103    2.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0122   -1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4367   -0.0716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4648   -0.4102    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.9910    2.0883    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5819   -3.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8746   -3.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6779    5.6294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3242    5.2580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9706    5.6318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6170    5.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634    5.6341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9098    5.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6732    6.3746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268    4.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  8  1  1  0  0  0  0
  9  4  2  0  0  0  0
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 11  1  2  0  0  0  0
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  2 10  2  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT002904

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC(=O)C1=C(I)C(C(O)=O)=C(I)C(NC(=O)CCCCC(=O)NC2=C(I)C(C(O)=O)=C(I)C(C(=O)NC)=C2I)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C24H20I6N4O8.2C7H17NO5/c1-31-21(37)9-13(25)11(23(39)40)17(29)19(15(9)27)33-7(35)5-3-4-6-8(36)34-20-16(28)10(22(38)32-2)14(26)12(18(20)30)24(41)42;2*1-8-2-4(10)6(12)7(13)5(11)3-9/h3-6H2,1-2H3,(H,31,37)(H,32,38)(H,33,35)(H,34,36)(H,39,40)(H,41,42);2*4-13H,2-3H2,1H3/t;2*4-,5+,6+,7+/m.00/s1

> <INCHI_KEY>
HOBKVSAGFBYKRQ-VRWDCWMNSA-N

> <FORMULA>
C38H54I6N6O18

> <MOLECULAR_WEIGHT>
1644.301

> <EXACT_MASS>
1643.77628

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0000286871541846

> <JCHEM_AVERAGE_POLARIZABILITY>
81.03645666825344

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol); 3-(5-{[3-carboxy-2,4,6-triiodo-5-(methylcarbamoyl)phenyl]carbamoyl}pentanamido)-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
6.396723563999999

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.433444675700936

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8315183234914487

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3795033668678396

> <JCHEM_POLAR_SURFACE_AREA>
190.99999999999997

> <JCHEM_REFRACTIVITY>
211.93120000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
niridazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002904

> <NAME>
Iocarmate meglumine

> <DRUG_DRUGBANK_ID>
DB13755

> <DRUG_NAME>
Iocarmic acid

> <CAS_NUMBER>
54605-45-7

> <UNII>
2303MD51O1

$$$$