65437
  -OEChem-10061700283D

 36 36  0     0  0  0  0  0  0999 V2000
    1.0556    2.2615    0.9521 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   -3.6462   -0.1001 I   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6770    0.3620    0.0653 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.0434   -1.1985    1.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2926   -2.6315   -1.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6472   -3.1305    0.6365 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0568    1.2412   -0.8735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1030    3.1549   -1.5614 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862   -0.8603   -0.6913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1498    2.2805    0.6258 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7241   -0.1238   -0.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111   -0.6156    0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6891    0.9658    0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3257    0.6877    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1365   -1.3715    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7730   -1.6495    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5946   -0.0638    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636   -0.9109    0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6892   -1.1441   -0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869   -2.4518   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4755    0.1324   -0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203    3.2570   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8385    4.5471    0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7024    0.9078    0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058   -0.6066   -1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9492   -1.8952   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9137   -1.5371   -1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    2.5687    1.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9952   -1.0828    0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7389    4.3571    0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0870    5.2443   -0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0709    4.9951    0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1787    0.6948    1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2339    1.8945    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4521    0.8760   -0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9303   -3.3556   -1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 20  1  0  0  0  0
  5 36  1  0  0  0  0
  6 20  2  0  0  0  0
  7 21  2  0  0  0  0
  8 22  2  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 10 28  1  0  0  0  0
 11 21  1  0  0  0  0
 11 24  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 22 23  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13701

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HHFIATHHSBFCBY-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CNC(=O)CNC(=O)C1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C13H12I3N3O5/c1-4(20)19-11-9(15)6(12(22)18-3-5(21)17-2)8(14)7(10(11)16)13(23)24/h3H2,1-2H3,(H,17,21)(H,18,22)(H,19,20)(H,23,24)

> <INCHI_KEY>
HHFIATHHSBFCBY-UHFFFAOYSA-N

> <FORMULA>
C13H12I3N3O5

> <MOLECULAR_WEIGHT>
670.968

> <EXACT_MASS>
670.79111

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
43.85069041543416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-acetamido-2,4,6-triiodo-5-{[(methylcarbamoyl)methyl]carbamoyl}benzoic acid

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
1.6244056466666663

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.93783048212709

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.132041773020589

> <JCHEM_PKA_STRONGEST_BASIC>
-2.17420504311488

> <JCHEM_POLAR_SURFACE_AREA>
124.6

> <JCHEM_REFRACTIVITY>
115.04329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ioglicic acid

> <JCHEM_VEBER_RULE>
0

$$$$