Mrv1652310211600232D          

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M  END
> <DATABASE_ID>
DB12439

> <DATABASE_NAME>
drugbank

> <SMILES>
OCC(O)CNC(=O)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(N(CC(O)CN(C=O)C2=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C2I)C=O)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C33H40I6N6O15/c34-22-18(30(57)40-1-13(52)7-46)24(36)28(25(37)19(22)31(58)41-2-14(53)8-47)44(11-50)5-17(56)6-45(12-51)29-26(38)20(32(59)42-3-15(54)9-48)23(35)21(27(29)39)33(60)43-4-16(55)10-49/h11-17,46-49,52-56H,1-10H2,(H,40,57)(H,41,58)(H,42,59)(H,43,60)

> <INCHI_KEY>
BFVVDRUCXCIALU-UHFFFAOYSA-N

> <FORMULA>
C33H40I6N6O15

> <MOLECULAR_WEIGHT>
1522.137

> <EXACT_MASS>
1521.68198

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
109.39470681505017

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{N-[3-(N-{3,5-bis[(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodophenyl}formamido)-2-hydroxypropyl]formamido}-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

> <ALOGPS_LOGP>
-3.10

> <JCHEM_LOGP>
-2.160028303333334

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.946978199916336

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.436414184078968

> <JCHEM_PKA_STRONGEST_BASIC>
-3.193473073108396

> <JCHEM_POLAR_SURFACE_AREA>
339.0899999999999

> <JCHEM_REFRACTIVITY>
268.18090000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{N-[3-(N-{3,5-bis[(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodophenyl}formamido)-2-hydroxypropyl]formamido}-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12439

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ioforminol

> <SYNONYMS>
Ioforminol

$$$$