71117926
  -OEChem-04242402322D

 46 49  0     0  0  0  0  0  0999 V2000
    7.1962   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    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
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084    1.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084   -0.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920    0.7500    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
    3.7320   -1.2500    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
   10.5920    0.7500    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   -0.2500    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
   11.5920    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5920    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0920    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0920   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0920    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0920   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5920    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2010    2.1440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2010   -0.6441    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
    2.8660    0.8700    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    0.0600    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
   12.7820    2.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7820   -0.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4020    2.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4020   -0.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2120    0.7500    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  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  9 13  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  2  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  2  0  0  0  0
 15 38  1  0  0  0  0
 16 20  3  0  0  0  0
 17 19  2  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71117926

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
547

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB0AAAHgAAAAAADAjBngQ8gJMMEADoEzV3VAiCgCA3AiAI2CG4ZNgIYPLAlbGUIQhghgDIyYcYgYAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H20N2O/c26-23-22-17-21(12-11-19-7-3-1-4-8-19)18-25(22)16-15-24(23)14-13-20-9-5-2-6-10-20/h1-10,17-18H,13-16H2

> <PUBCHEM_IUPAC_INCHIKEY>
FIPPBAGQKUMDBY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
340.157563266

> <PUBCHEM_MOLECULAR_FORMULA>
C23H20N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
340.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(C(=O)C2=CC(=CN21)C#CC3=CC=CC=C3)CCC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(C(=O)C2=CC(=CN21)C#CC3=CC=CC=C3)CCC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
25.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.157563266

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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
11  12  8
13  14  8
13  15  8
14  17  8
15  18  8
17  19  8
18  19  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
3  10  8
3  6  8
6  11  8

$$$$