102464787
  -OEChem-04242409472D

 21 21  0     0  0  0  0  0  0999 V2000
    4.5981    3.8100    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    3.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    3.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  3  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102464787

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
222

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAAAgAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAwAAAADAiDmAAwwILAAADIGiVSUAiCAAAhAgAIiAAAZIgIICLAkZGEIAhglADIyAcQgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-ethynylphenyl)-2-iodo-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-ethynylphenyl)-2-iodoacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-ethynylphenyl)-2-iodoacetamide

> <PUBCHEM_IUPAC_NAME>
N-(4-ethynylphenyl)-2-iodoacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-ethynylphenyl)-2-iodanyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-ethynylphenyl)-2-iodo-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H8INO/c1-2-8-3-5-9(6-4-8)12-10(13)7-11/h1,3-6H,7H2,(H,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
PWNLVOSIIPHONC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
284.96506

> <PUBCHEM_MOLECULAR_FORMULA>
C10H8INO

> <PUBCHEM_MOLECULAR_WEIGHT>
285.08

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CC1=CC=C(C=C1)NC(=O)CI

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CC1=CC=C(C=C1)NC(=O)CI

> <PUBCHEM_CACTVS_TPSA>
29.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.96506

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  5  8
4  6  8
5  7  8
6  8  8
7  9  8
8  9  8

$$$$
