3735
  -OEChem-10051721593D

 29 29  0     1  0  0  0  0  0999 V2000
    0.6282    3.1703    0.3943 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5293   -2.7957    1.0462 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.8710   -1.0803   -0.7890 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041   -1.4188   -1.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4337   -1.4722    0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542    1.8487   -0.4637 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478    0.5273   -0.1035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0457    0.4556    1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2753    1.3654    0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    0.1225    0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4801   -0.8813   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3212    1.4435   -0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441    1.1408    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7514   -1.2093    0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5400    0.8225   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0472   -1.5274    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415   -0.5116   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5990    0.9972   -0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4012   -0.2449    1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608    1.3851    1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9547    2.3840    0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7436    0.9499    1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8817    1.8236   -1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1228    2.1283   -0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7816    0.4740   -1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602   -2.5681    0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969   -2.3227   -1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3919    1.6104   -0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1662    2.8169   -0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 17  1  0  0  0  0
  4 11  1  0  0  0  0
  4 27  1  0  0  0  0
  5 11  2  0  0  0  0
  6 15  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08946

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(CC1=C(I)C(N)=C(I)C=C1I)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17)

> <INCHI_KEY>
OIRFJRBSRORBCM-UHFFFAOYSA-N

> <FORMULA>
C11H12I3NO2

> <MOLECULAR_WEIGHT>
570.9319

> <EXACT_MASS>
570.800208893

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999487357476435

> <JCHEM_AVERAGE_POLARIZABILITY>
36.91483952554683

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoic acid

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
4.578601728785412

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.252301713431148

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.854922641229148

> <JCHEM_PKA_STRONGEST_BASIC>
1.7640419437609438

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
95.93

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$