71117635
  -OEChem-05102418262D

 33 35  0     0  0  0  0  0  0999 V2000
    3.7320   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1279    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6279    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6279   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1279    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    1.8940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369   -0.8941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3179    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3179   -0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9379    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9379   -0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7479    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  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  3  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71117635

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
413

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgBwAAAHgAAAAAADAjBngQ+gJMMEADoEzV3VAiCgCA3AiAI2CG4ZNgIYPLAlbGUIQhghgDIyYcYgQAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14N2O/c1-17-9-10-18-12-14(11-15(18)16(17)19)8-7-13-5-3-2-4-6-13/h2-6,11-12H,9-10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
CMUYWAIUPLOIRH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
250.110613074

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
250.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN2C=C(C=C2C1=O)C#CC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN2C=C(C=C2C1=O)C#CC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
25.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
250.110613074

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
2  6  8
2  8  8
6  9  8
8  10  8
9  10  8

$$$$