Mrv1909 11101920152D          

 32 32  0  0  0  0            999 V2000
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   -0.3563   -1.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599   -1.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -1.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -0.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599    0.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609    1.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609   -2.2659    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706    0.2096    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814   -1.4366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938   -1.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065   -1.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9191   -1.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6316   -1.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783   -0.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0689   -1.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7814   -1.0324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4939   -1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2065   -1.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6316   -1.0407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7832   -0.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083   -0.2114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670   -2.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730    1.4427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3527    1.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    0.2041    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    1.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160    1.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9310    1.4386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031    2.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2 16  1  0  0  0  0
  3  8  1  0  0  0  0
 16 17  1  0  0  0  0
  5 28  1  0  0  0  0
 17 18  1  0  0  0  0
  2  3  1  0  0  0  0
 18 19  1  0  0  0  0
  1  9  1  0  0  0  0
 19 20  1  0  0  0  0
  3  4  2  0  0  0  0
 20 21  1  0  0  0  0
  4 10  1  0  0  0  0
 17 22  1  0  0  0  0
  4  5  1  0  0  0  0
 19 23  1  0  0  0  0
 10 11  1  0  0  0  0
 16 24  2  0  0  0  0
  5  6  2  0  0  0  0
  7 25  1  0  0  0  0
 11 12  1  0  0  0  0
  7 26  2  0  0  0  0
  6  1  1  0  0  0  0
 25 27  1  0  0  0  0
 12 13  1  0  0  0  0
 27 29  1  0  0  0  0
 13 14  1  0  0  0  0
 29 30  1  0  0  0  0
  6  7  1  0  0  0  0
 30 31  1  0  0  0  0
 11 15  2  0  0  0  0
 29 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09156

> <DATABASE_NAME>
drugbank

> <SMILES>
COCC(=O)NC1=C(I)C(C(=O)N(C)CC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29)

> <INCHI_KEY>
DGAIEPBNLOQYER-UHFFFAOYSA-N

> <FORMULA>
C18H24I3N3O8

> <MOLECULAR_WEIGHT>
791.1119

> <EXACT_MASS>
790.869745019

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
57.55614853699298

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-(2-methoxyacetamido)-N1-methylbenzene-1,3-dicarboxamide

> <ALOGPS_LOGP>
-1.89

> <JCHEM_LOGP>
-0.4448970463333335

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.218442688087642

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.089628483722114

> <JCHEM_PKA_STRONGEST_BASIC>
-1.660051926212995

> <JCHEM_POLAR_SURFACE_AREA>
168.65999999999997

> <JCHEM_REFRACTIVITY>
144.8184

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5S)-3,4-dihydroxy-5-{4-oxo-1H,5H-pyrrolo[3,2-d]pyrimidin-7-yl}pyrrolidin-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09156

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Iopromide

> <SYNONYMS>
Iopromida; Iopromide; N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[(methoxyacetyl)amino]-N-methylisophthalamide

> <PRODUCTS>
Ultravist; Ultravist 240; Ultravist 300; Ultravist 370

$$$$