122155872
  -OEChem-06192423262D

 31 33  0     0  0  0  0  0  0999 V2000
    8.3374    1.1816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274   -0.3969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547    0.0177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123   -1.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518    0.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328   -0.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274   -0.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    1.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -1.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    0.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0321    0.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -0.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7040   -0.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6814   -0.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1824   -1.5034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9387   -1.7588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8742    1.1203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1122    1.3582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7513   -1.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3466   -1.0608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    1.7619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    1.3782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -1.4353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    0.1490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5147   -1.1016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0980   -0.7586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8707    0.2909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122155872

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
328

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB8AAAHgAAAAAADAjBngQwwPMMEACoAyVyVACCgCAhAiAI2CA4ZNgIYOLAkZGUIAhghgDIyIcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-2-propen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3,4-dihydro-1<I>H</I>-pyrazino[1,2-a]indol-2-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3,4-dihydro-1H-pyrazin[1,2-a]indol-2-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H14N2O/c1-2-14(17)15-7-8-16-12(10-15)9-11-5-3-4-6-13(11)16/h2-6,9H,1,7-8,10H2

> <PUBCHEM_IUPAC_INCHIKEY>
HVIBUZLGSQDMNT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
226.110613074

> <PUBCHEM_MOLECULAR_FORMULA>
C14H14N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
226.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)N1CCN2C(=CC3=CC=CC=C32)C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)N1CCN2C(=CC3=CC=CC=C32)C1

> <PUBCHEM_CACTVS_TPSA>
25.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
226.110613074

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
11  14  8
12  15  8
14  15  8
2  4  8
2  8  8
4  10  8
8  11  8
8  9  8
9  10  8
9  12  8

$$$$
