3371117
  -OEChem-05052419332D

 36 38  0     0  0  0  0  0  0999 V2000
    6.3981   -3.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    1.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    1.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.5354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555    1.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540    1.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.0229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.3571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5 22  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7 14  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  2  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 19  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  2  0  0  0  0
 15 29  1  0  0  0  0
 16 20  1  0  0  0  0
 16 30  1  0  0  0  0
 17 21  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3371117

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
492

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7oAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQAAAADAjBmAQwwILAAAC4ByVyVACCAAAhAgAIiIEodJgI4LLAlZGUIAhglADIyAcciICOAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[2-(3-oxo-4H-quinoxalin-2-yl)anilino]propanenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
3-[2-(3-oxo-4H-quinoxalin-2-yl)anilino]propanenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[2-(3-oxo-4<I>H</I>-quinoxalin-2-yl)anilino]propanenitrile

> <PUBCHEM_IUPAC_NAME>
3-[2-(3-oxo-4H-quinoxalin-2-yl)anilino]propanenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[[2-(3-oxidanylidene-4H-quinoxalin-2-yl)phenyl]amino]propanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[2-(3-keto-4H-quinoxalin-2-yl)anilino]propionitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H14N4O/c18-10-5-11-19-13-7-2-1-6-12(13)16-17(22)21-15-9-4-3-8-14(15)20-16/h1-4,6-9,19H,5,11H2,(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
SBYUTHITJKXSKU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
290.11676108

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
290.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C2=NC3=CC=CC=C3NC2=O)NCCC#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C2=NC3=CC=CC=C3NC2=O)NCCC#N

> <PUBCHEM_CACTVS_TPSA>
77.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.11676108

> <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  17  8
12  15  8
14  18  8
15  18  8
16  20  8
17  21  8
20  21  8
3  11  8
3  9  8
4  10  8
4  8  8
6  12  8
6  7  8
7  14  8
8  11  8
9  10  8
9  16  8

$$$$