71117559
  -OEChem-04262406552D

 30 32  0     0  0  0  0  0  0999 V2000
    3.4030   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2152    1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2152   -0.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7988    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7988    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2988   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2988    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2988   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2988    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7988    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4078    1.8940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4078   -0.8941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9888   -0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9888    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6088   -0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6088    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4188    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  2  0  0  0  0
  7 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  3  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71117559

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
386

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgBwAAAHgAQAAAADAjBngQ8gJPMEADoEzV3VAiCgCA3AiAI2KG4ZNgIYPLAlbGUIQhglgDIyYcYgQAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-(2-phenylethynyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-(2-phenylethynyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-(2-phenylethynyl)-3,4-dihydro-2<I>H</I>-pyrrolo[1,2-a]pyrazin-1-one

> <PUBCHEM_IUPAC_NAME>
7-(2-phenylethynyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-(2-phenylethynyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-(2-phenylethynyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H12N2O/c18-15-14-10-13(11-17(14)9-8-16-15)7-6-12-4-2-1-3-5-12/h1-5,10-11H,8-9H2,(H,16,18)

> <PUBCHEM_IUPAC_INCHIKEY>
QLMUHCKYGZEGRS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
236.094963011

> <PUBCHEM_MOLECULAR_FORMULA>
C15H12N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
236.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN2C=C(C=C2C(=O)N1)C#CC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN2C=C(C=C2C(=O)N1)C#CC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
34

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
236.094963011

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
12  14  8
12  15  8
14  16  8
15  17  8
16  18  8
17  18  8
2  5  8
2  7  8
5  9  8
7  10  8
9  10  8

$$$$