71117439
  -OEChem-05142404002D

 40 43  0     0  0  0  0  0  0999 V2000
    5.4641   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    1.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -0.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8600    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8600    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3600    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3600   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3600    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3600   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8600    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4690    2.1440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4690   -0.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0500    2.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0500   -0.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6700    2.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6700   -0.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4800    0.7500    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 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  8 11  2  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  2  0  0  0  0
 13 32  1  0  0  0  0
 14 18  3  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71117439

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
518

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB0AAAHgAAAAAADAjBngQ8wJMMEADoEzV3VAiCgCA3AiAI2CG4ZNgIYPLAlbGUIQhghgDIyYcYgQAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H16N2O/c24-21-20-15-18(12-11-17-7-3-1-4-8-17)16-22(20)13-14-23(21)19-9-5-2-6-10-19/h1-10,15-16H,13-14H2

> <PUBCHEM_IUPAC_INCHIKEY>
XBZULRFBQGREHS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
312.126263138

> <PUBCHEM_MOLECULAR_FORMULA>
C21H16N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
312.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(C(=O)C2=CC(=CN21)C#CC3=CC=CC=C3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(C(=O)C2=CC(=CN21)C#CC3=CC=CC=C3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
25.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.126263138

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  12  8
10  13  8
12  15  8
13  16  8
15  17  8
16  17  8
19  20  8
19  21  8
2  6  8
2  8  8
20  22  8
21  23  8
22  24  8
23  24  8
6  9  8
8  11  8
9  11  8

$$$$