69328873
  -OEChem-05112415372D

 39 41  0     1  0  0  0  0  0999 V2000
    6.8811    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1491    2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1491    0.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405   -1.3546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3891    0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007   -0.8446    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0151    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8811    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4830    0.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0151    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3891    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8811   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4830    1.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2724   -1.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7472   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0151   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7472   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0151   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8811   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2840   -2.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -0.5408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4917    0.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0932    0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473    0.3571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1491    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3963    2.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473    2.0229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8057   -1.0184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5476   -1.9745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2841   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2841   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8811   -3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7507   -2.6507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245   -2.6383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 27  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  2  0  0  0  0
  4  8  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 16  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  2  0  0  0  0
 11 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 22  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69328873

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
453

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQAAAADCjBmAQwwILAAACoAyVyVACCAAAhAgAIiIEwdIgIYDLA0ZGUIAhglADIyAcYiICOAAAAQAACACAAAACAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(1-aminoallyl)-3-benzyl-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-(1-aminoprop-2-enyl)-3-(phenylmethyl)-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(1-aminoprop-2-enyl)-3-benzyl-1<I>H</I>-quinoxalin-2-one

> <PUBCHEM_IUPAC_NAME>
5-(1-aminoprop-2-enyl)-3-benzyl-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(1-azanylprop-2-enyl)-3-(phenylmethyl)-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(1-aminoallyl)-3-benzyl-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17N3O/c1-2-14(19)13-9-6-10-15-17(13)20-16(18(22)21-15)11-12-7-4-3-5-8-12/h2-10,14H,1,11,19H2,(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
FCIHACRFPYNNRR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
291.137162174

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
291.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(C1=C2C(=CC=C1)NC(=O)C(=N2)CC3=CC=CC=C3)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(C1=C2C(=CC=C1)NC(=O)C(=N2)CC3=CC=CC=C3)N

> <PUBCHEM_CACTVS_TPSA>
67.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
291.137162174

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  15  8
13  15  8
14  17  8
14  18  8
17  19  8
18  20  8
19  21  8
2  12  8
2  7  8
20  21  8
3  5  8
3  9  8
8  4  3
5  6  8
5  7  8
6  11  8
7  13  8
9  12  8

$$$$