69816285
  -OEChem-05112413482D

 38 40  0     0  0  0  0  0  0999 V2000
    8.9962   -0.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.7073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2607    1.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4637    1.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.3620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.9473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.9127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1913   -1.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.5402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.1256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.4127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -1.9127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9972    0.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9972   -1.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  9  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 25  1  0  0  0  0
  9 17  1  0  0  0  0
 10 16  1  0  0  0  0
 10 26  1  0  0  0  0
 11 18  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 14 20  1  0  0  0  0
 14 29  1  0  0  0  0
 15 21  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  3  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69816285

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
387

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAQAAAADAjBngQ8gNLIEACoAzV3VACCgCAxAiAI2KE4ZJgIIPLAlZGEIAhgkgDIyAcYiICOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-isoquinolyl)vinyl]-2-phenyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-isoquinolinyl)ethenyl]-2-phenylacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-isoquinolin-3-ylethenyl)-2-phenylacetamide

> <PUBCHEM_IUPAC_NAME>
N-(2-isoquinolin-3-ylethenyl)-2-phenylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-isoquinolin-3-ylethenyl)-2-phenyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-isoquinolyl)vinyl]-2-phenyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16N2O/c22-19(12-15-6-2-1-3-7-15)20-11-10-18-13-16-8-4-5-9-17(16)14-21-18/h1-11,13-14H,12H2,(H,20,22)

> <PUBCHEM_IUPAC_INCHIKEY>
JAGQOBRSVKGXLK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
288.126263138

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
288.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CC(=O)NC=CC2=CC3=CC=CC=C3C=N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CC(=O)NC=CC2=CC3=CC=CC=C3C=N2

> <PUBCHEM_CACTVS_TPSA>
42

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.126263138

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  8
11  18  8
14  20  8
15  21  8
16  18  8
17  19  1
2  12  8
2  9  8
20  22  8
21  22  8
4  10  8
4  5  8
4  8  8
5  11  8
5  12  8
7  14  8
7  15  8
8  9  8

$$$$