18377
  -OEChem-10061700223D

 37 38  0     0  0  0  0  0  0999 V2000
   -1.2236   -2.1413   -2.4306 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8070    0.2917    3.1751 I   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0254    0.4796    0.3148 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.3151   -2.3442    0.8677 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    4.5080    0.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309    3.7112   -1.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0381   -0.2833   -0.1000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2314   -1.0613   -1.9427 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6453    0.9986   -0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621   -0.6341   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0911   -1.2273    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732    2.1484    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326   -0.8427    0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8909   -1.4702    0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2486   -0.0980   -1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0940   -1.1374   -0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923   -0.1863    1.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4388   -0.7692   -0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    3.5081   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2371    0.1820    1.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2451   -1.8045    0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6028   -0.4324   -1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0105   -0.1094    0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1009   -1.2857   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899    1.0528   -1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4370    1.1423   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661    2.1202    0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    2.0940    1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2911   -1.8307    1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986    0.5479   -1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6832    0.6965    2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377   -2.4532    1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -0.0321   -1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1560   -1.5432   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8207   -1.5400   -2.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2059   -0.7917   -1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1236    5.3930    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 23  1  0  0  0  0
  4 11  2  0  0  0  0
  5 19  1  0  0  0  0
  5 37  1  0  0  0  0
  6 19  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 21  1  0  0  0  0
 14 29  1  0  0  0  0
 15 22  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 23  2  0  0  0  0
 20 23  1  0  0  0  0
 20 31  1  0  0  0  0
 21 24  2  0  0  0  0
 21 32  1  0  0  0  0
 22 24  1  0  0  0  0
 22 33  1  0  0  0  0
 24 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13428

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=C(I)C=C(I)C(C(=O)N(CCC(O)=O)C2=CC=CC=C2)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C16H13I3N2O3/c17-10-8-11(18)15(20)14(19)13(10)16(24)21(7-6-12(22)23)9-4-2-1-3-5-9/h1-5,8H,6-7,20H2,(H,22,23)

> <INCHI_KEY>
FJYJNLIEGUTPIJ-UHFFFAOYSA-N

> <FORMULA>
C16H13I3N2O3

> <MOLECULAR_WEIGHT>
662.004

> <EXACT_MASS>
661.80603

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
44.6505246275521

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[1-(3-amino-2,4,6-triiodophenyl)-N-phenylformamido]propanoic acid

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
4.475588233187607

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.069363913696986

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6955268944292623

> <JCHEM_PKA_STRONGEST_BASIC>
0.9336806779171948

> <JCHEM_POLAR_SURFACE_AREA>
83.63

> <JCHEM_REFRACTIVITY>
120.27930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
osbil

> <JCHEM_VEBER_RULE>
0

$$$$