1362
  Mrv0541 02231215242D          

 34 34  0  0  1  0            999 V2000
    3.5220    0.8250    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.8250    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.6500    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 23  1  0  0  0  0
  4 18  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  2  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 26  2  0  0  0  0
 10 27  2  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 28  1  0  0  0  0
 15 27  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 25 32  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01362

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)

> <INCHI_KEY>
NTHXOOBQLCIOLC-UHFFFAOYSA-N

> <FORMULA>
C19H26I3N3O9

> <MOLECULAR_WEIGHT>
821.1379

> <EXACT_MASS>
820.880309705

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.336869765983945e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
60.365772625896355

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N1,N3-bis(2,3-dihydroxypropyl)-5-[N-(2,3-dihydroxypropyl)acetamido]-2,4,6-triiodobenzene-1,3-dicarboxamide

> <ALOGPS_LOGP>
-2.82

> <JCHEM_LOGP>
-1.9508224550000004

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.640064252705953

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.731378579658136

> <JCHEM_PKA_STRONGEST_BASIC>
-2.953789819233646

> <JCHEM_POLAR_SURFACE_AREA>
199.89

> <JCHEM_REFRACTIVITY>
148.8389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01362

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Iohexol

> <SYNONYMS>
Iohexol; Iohexolum; N,N'-Bis(2,3-dihydroxypropyl)-5-(N-(2,3-dihydroxypropyl)acetamido)-2,4,6-triiodoisophthalamide

> <PRODUCTS>
BL-Contrast; Omnipaque; Omnipaque 180; Omnipaque 180 Liq Sar 388mg/ml; Omnipaque 240; Omnipaque 240 Liq IV Sar 518mg/ml; Omnipaque 300; Omnipaque 300 Liq IV Sar 647mg/ml; Omnipaque 350; Omnipaque 350 Liq IV 755mg/ml; Oraltag

> <INTERNATIONAL_BRANDS>
Histodenz; Nycodenz

$$$$