16090355
  -OEChem-05042414412D

 29 28  0     0  0  0  0  0  0999 V2000
    7.0747    7.3100    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    4.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0747    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1306    4.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9397    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7456    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3985    1.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7456    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7456    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0737    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1475    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2867    5.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6853    6.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 29  1  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16090355

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
187

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAEAgAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAwAAAADADDmAQwAILAAACIAiFSEACCAAAgAAAIiIAIBIgIICKAkRGEIAhglgCIiAcQgEAOAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[3-(aminomethyl)phenyl]methyl]-2-iodo-acetamide;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[3-(aminomethyl)phenyl]methyl]-2-iodoacetamide;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[[3-(aminomethyl)phenyl]methyl]-2-iodoacetamide;hydrochloride

> <PUBCHEM_IUPAC_NAME>
N-[[3-(aminomethyl)phenyl]methyl]-2-iodoacetamide;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[3-(aminomethyl)phenyl]methyl]-2-iodanyl-ethanamide;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-(aminomethyl)benzyl]-2-iodo-acetamide;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H13IN2O.ClH/c11-5-10(14)13-7-9-3-1-2-8(4-9)6-12;/h1-4H,5-7,12H2,(H,13,14);1H

> <PUBCHEM_IUPAC_INCHIKEY>
AYDAMLXMRCRIPK-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
339.98394

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14ClIN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
340.59

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)CNC(=O)CI)CN.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)CNC(=O)CI)CN.Cl

> <PUBCHEM_CACTVS_TPSA>
55.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.98394

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
12  13  8
6  10  8
6  9  8
8  12  8
8  9  8

$$$$