Mrv1572009291518122D          

 33 33  0  0  0  0            999 V2000
    0.7111    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    1.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524    1.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803    1.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524    2.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105    0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110   -1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023    0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7100   -2.0647    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186    0.4146    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    0.4154    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312   -0.8206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591   -0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -0.8206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6800   -2.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591    0.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426   -1.2381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566   -0.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5705   -1.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1384   -2.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205   -2.4704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523   -2.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5764   -2.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9  1  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
 11 12  1  0  0  0  0
 21 25  1  0  0  0  0
 10 17  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 26 27  1  0  0  0  0
 13 18  1  0  0  0  0
 27 28  1  0  0  0  0
 13 14  1  0  0  0  0
 18 19  1  0  0  0  0
 14  9  2  0  0  0  0
 19 20  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 12 15  1  0  0  0  0
 22 23  1  0  0  0  0
 10 11  2  0  0  0  0
 18 24  2  0  0  0  0
 14 16  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  5  6  1  0  0  0  0
 28 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09134

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB09134

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ioversol

> <SYNONYMS>
Ioversol; N,N'-Bis (2,3-dihydroxypropyl)-5-[N-(2-hydroxyethyl) -glycolamido] -2,4,6-triiodoisophthalamide; Optiray

> <PRODUCTS>
Optiray 160; Optiray 160 (ultraject); Optiray 240; Optiray 240 (ultraject); Optiray 240 Inj 240mg/ml; Optiray 300; Optiray 300 (ultraject); Optiray 320; Optiray 320 (ultraject); Optiray 350; Optiray 350 (ultraject)

> <INTERNATIONAL_BRANDS>
OPTIRAY 300; OPTIRAY 320; OPTIRAY 350

$$$$