24879192
  -OEChem-05102420522D

 39 40  0     0  0  0  0  0  0999 V2000
    2.8660    2.2990    0.0000 I  -2  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.5057    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793   -1.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -2.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445   -0.3549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    0.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1793   -2.5111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8695   -2.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8695    0.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1793   -0.3549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3819   -2.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.6790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3819   -0.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    1.6931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  ISO  1   1 125
M  END
> <PUBCHEM_COMPOUND_CID>
24879192

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
325

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIABAAgAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgB8AAAHgQwAAAADADD2AQyAcPAAAiMAiFSEACDAIAkCBBIiJkIBMgIYDKglRGUIQhglgCoiYcYiICOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(diethylamino)ethyl]-4-(125I)iodanyl-benzothiophene-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(diethylamino)ethyl]-4-(125I)iodanyl-1-benzothiophene-2-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(diethylamino)ethyl]-4-(<SUP>125</SUP>I)iodanyl-1-benzothiophene-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(diethylamino)ethyl]-4-(125I)iodanyl-1-benzothiophene-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(diethylamino)ethyl]-4-(125I)iodanyl-1-benzothiophene-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(diethylamino)ethyl]-4-(125I)iodanyl-benzothiophene-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H19IN2OS/c1-3-18(4-2)9-8-17-15(19)14-10-11-12(16)6-5-7-13(11)20-14/h5-7,10H,3-4,8-9H2,1-2H3,(H,17,19)/i16-2

> <PUBCHEM_IUPAC_INCHIKEY>
BPRHDCZOUZAGMK-RFLHHMENSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
400.02644

> <PUBCHEM_MOLECULAR_FORMULA>
C15H19IN2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
400.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)CCNC(=O)C1=CC2=C(S1)C=CC=C2I

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)CCNC(=O)C1=CC2=C(S1)C=CC=C2[125I]

> <PUBCHEM_CACTVS_TPSA>
60.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.02644

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  16  8
14  15  8
14  16  8
14  17  8
15  18  8
17  19  8
18  20  8
19  20  8
2  13  8
2  15  8

$$$$