2517661
  -OEChem-05112403262D

 29 31  0     0  0  0  0  0  0999 V2000
    7.3686    2.4533    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.4588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.0412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1777    1.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8468    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3468    2.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -0.6238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    0.0664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.6958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.6134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.8741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.2083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3066    0.4456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4634    1.7304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5990    3.2276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2517661

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
422

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAACBwAAAHgQQAAAACAyF0ACwwYLAAAisAaVyVACDAIAlChBIiBkwdMgIYDLglZGUIQhglADoyYcdiICAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[2-oxo-2-(2-thienyl)ethyl]-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-oxo-2-thiophen-2-ylethyl)-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2-oxo-2-thiophen-2-ylethyl)-1<I>H</I>-quinoxalin-2-one

> <PUBCHEM_IUPAC_NAME>
3-(2-oxo-2-thiophen-2-ylethyl)-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2-oxidanylidene-2-thiophen-2-yl-ethyl)-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[2-keto-2-(2-thienyl)ethyl]-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H10N2O2S/c17-12(13-6-3-7-19-13)8-11-14(18)16-10-5-2-1-4-9(10)15-11/h1-7H,8H2,(H,16,18)

> <PUBCHEM_IUPAC_INCHIKEY>
QTHQCKXCYPEECX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
270.04629874

> <PUBCHEM_MOLECULAR_FORMULA>
C14H10N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
270.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)NC(=O)C(=N2)CC(=O)C3=CC=CS3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)NC(=O)C(=N2)CC(=O)C3=CC=CS3

> <PUBCHEM_CACTVS_TPSA>
86.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
270.04629874

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1  14  8
1  19  8
12  15  8
13  16  8
14  17  8
15  16  8
17  18  8
18  19  8
4  10  8
4  8  8
5  6  8
5  9  8
6  10  8
8  12  8
8  9  8
9  13  8

$$$$