71117837
  -OEChem-04252423412D

 36 38  0     0  0  0  0  0  0999 V2000
    4.5981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9939    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4939    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4939   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9939    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029    1.8940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029   -0.8941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1839    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1839   -0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8039    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8039   -0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6139    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  3  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71117837

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
427

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgBwAAAHgAAAAAADAjBngQ+gJMMEADoEzV3VAiCgCA3AiAI2CG4ZNgIYPLAlbGUIQhghgDIyYcYgQAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-ethyl-7-(2-phenylethynyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-ethyl-7-(2-phenylethynyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethyl-7-(2-phenylethynyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one

> <PUBCHEM_IUPAC_NAME>
2-ethyl-7-(2-phenylethynyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethyl-7-(2-phenylethynyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethyl-7-(2-phenylethynyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16N2O/c1-2-18-10-11-19-13-15(12-16(19)17(18)20)9-8-14-6-4-3-5-7-14/h3-7,12-13H,2,10-11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
BYHMBFKJRVOBIN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
264.126263138

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
264.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CCN2C=C(C=C2C1=O)C#CC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1CCN2C=C(C=C2C1=O)C#CC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
25.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
264.126263138

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
2  6  8
2  9  8
6  10  8
9  11  8

$$$$