71117778
  -OEChem-05062413432D

 42 44  0     0  0  0  0  0  0999 V2000
    6.3301   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    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
    7.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -0.3047    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
    8.7260    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
    9.7260    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7260    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7260    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2260   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2260    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2260   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2260    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7260    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3350    1.8941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3350   -0.8941    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
    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
   11.9160   -0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9160    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5360   -0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5360    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3460    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  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 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  2  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  3  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71117778

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
455

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgBwAAAHgAAAAAADAjBngQ+gJMMEADoEzV3VAiCgCA3AiAI2CG4ZNgIYPLAlbGUIQhghgDIyYcYgQAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20N2O/c1-2-3-11-20-12-13-21-15-17(14-18(21)19(20)22)10-9-16-7-5-4-6-8-16/h4-8,14-15H,2-3,11-13H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZXYDBZCYFFBKFW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
292.157563266

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
292.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCN1CCN2C=C(C=C2C1=O)C#CC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCN1CCN2C=C(C=C2C1=O)C#CC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
25.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.157563266

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  13  8
11  13  8
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8
3  10  8
3  7  8
7  11  8

$$$$