Mrv0541 02231217512D          

 34 35  0  0  0  0            999 V2000
    5.2224    2.8876    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.8876    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    2.8876    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.8876    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    5.3626    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -5.3626    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    5.3626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.3626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 19  2  0  0  0  0
  8 20  2  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 33  2  0  0  0  0
 12 34  2  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 14 20  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  2  0  0  0  0
 22 24  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 33  1  0  0  0  0
 28 32  1  0  0  0  0
 28 34  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04711

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=C(I)C(NC(=O)CCCCC(=O)NC2=C(I)C=C(I)C(C(O)=O)=C2I)=C(I)C=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C20H14I6N2O6/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34)

> <INCHI_KEY>
FFINMCNLQNTKLU-UHFFFAOYSA-N

> <FORMULA>
C20H14I6N2O6

> <MOLECULAR_WEIGHT>
1139.7618

> <EXACT_MASS>
1139.51199671

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9999668626183933

> <JCHEM_AVERAGE_POLARIZABILITY>
69.72163296527624

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{5-[(3-carboxy-2,4,6-triiodophenyl)carbamoyl]pentanamido}-2,4,6-triiodobenzoic acid

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
8.248090844

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.627596502034607

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0255373911930463

> <JCHEM_PKA_STRONGEST_BASIC>
-3.366555840193292

> <JCHEM_POLAR_SURFACE_AREA>
132.8

> <JCHEM_REFRACTIVITY>
183.9809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04711

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Iodipamide

> <SYNONYMS>
3,3'-(adipoyldiimino)bis(2,4,6-triiodobenzoic acid); Adipiodona; Adipiodone; Adipiodonum; Iodipamide

> <PRODUCTS>
Cholografin Meglumine; Cholografin Meglumine Inj; Cholografin Meglumine Inj. - Liq IV; Sinografin; Sinografin - Liq Iu

> <INTERNATIONAL_BRANDS>
Biligrafin

> <SALTS>
Iodipamide meglumine; Iodipamide sodium

$$$$