156375
  -OEChem-10061700333D

 32 32  0     1  0  0  0  0  0999 V2000
    5.4803    0.6622   -0.8117 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299   -0.1359    0.6169 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188   -0.3303   -0.0094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4610   -0.5852    1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8322    0.1887   -0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6273   -1.4873   -1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9505   -0.2885    0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4527    1.4731   -1.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1954    0.3229    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023   -1.2952    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4673    0.9845    0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0058   -1.0218   -0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709    1.2579    0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5401    0.2548   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    0.5731   -0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279   -1.6170    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698    0.0458    1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9663   -0.6147   -1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1012   -0.9788    1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1821   -1.2220   -1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0902   -2.3731   -0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6391   -1.7918   -1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3079    1.8489   -1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1610    2.2682   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6459    1.3256   -1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4801   -0.6066    0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9728    0.5479   -0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1984    1.1276    1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3020   -2.2961   -0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751    1.7731    1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5887   -1.8187   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1672    2.2598    0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
M  ISO  1   1 123
M  END
> <DATABASE_ID>
DB09480

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)NC(C)CC1=CC=C([123I])C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H18IN/c1-9(2)14-10(3)8-11-4-6-12(13)7-5-11/h4-7,9-10,14H,8H2,1-3H3/i13-4

> <INCHI_KEY>
ISEHJSHTIVKELA-DCWJVSPSSA-N

> <FORMULA>
C12H18IN

> <MOLECULAR_WEIGHT>
299.189

> <EXACT_MASS>
299.049522528

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
27.782958716804075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{1-[4-(¹²³I)iodophenyl]propan-2-yl}(propan-2-yl)amine

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.939158333

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.34746209231381

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
71.00970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{1-[4-(¹²³I)iodophenyl]propan-2-yl}(isopropyl)amine

> <JCHEM_VEBER_RULE>
1

$$$$