3371116
  -OEChem-05102406152D

 34 36  0     0  0  0  0  0  0999 V2000
    6.3981   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.2496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.4279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  3  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3371116

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
476

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQAAAADAjBmAQwwILAAADoGyVyVACCAAAhAgAIiIEodJgIYLLAlZGUIAhglADIyAcciICOAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[2-(prop-2-ynylamino)phenyl]-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[2-(prop-2-ynylamino)phenyl]-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[2-(prop-2-ynylamino)phenyl]-1<I>H</I>-quinoxalin-2-one

> <PUBCHEM_IUPAC_NAME>
3-[2-(prop-2-ynylamino)phenyl]-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2-(prop-2-ynylamino)phenyl]-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[2-(propargylamino)phenyl]-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H13N3O/c1-2-11-18-13-8-4-3-7-12(13)16-17(21)20-15-10-6-5-9-14(15)19-16/h1,3-10,18H,11H2,(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
UUZSEUROZGKANE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
275.105862047

> <PUBCHEM_MOLECULAR_FORMULA>
C17H13N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
275.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCNC1=CC=CC=C1C2=NC3=CC=CC=C3NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCNC1=CC=CC=C1C2=NC3=CC=CC=C3NC2=O

> <PUBCHEM_CACTVS_TPSA>
53.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
275.105862047

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  15  8
12  16  8
13  17  8
14  18  8
15  16  8
17  18  8
2  10  8
2  8  8
3  6  8
3  9  8
5  11  8
5  7  8
6  10  8
7  12  8
8  13  8
8  9  8
9  14  8

$$$$