53347978
  -OEChem-05072405302D

 39 42  0     0  0  0  0  0  0999 V2000
    3.7525    1.8020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.7912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.7088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.7912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.7912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5615    3.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5834    3.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0834    2.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    0.3988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    1.6011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    2.2914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.3288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -1.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    0.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.4458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.1366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.6241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.9583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223    3.6182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312    3.9776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4668    2.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 24  1  0  0  0  0
  2 12  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  2  0  0  0  0
 11 19  2  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 22  2  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  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
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  2  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53347978

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
495

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IABAAAAAAAAAAAAAAAAAASAAAAAwYIAAAAAAAACB0AAAHgQQAAAADAjF2ASwwYLAAAisAyVyVACDAIAhChBIiJkodJgIYLLglZGUIAhglADoyAcciICOAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
3-[2-(thiophen-2-ylmethylamino)phenyl]-1H-quinoxalin-2-one

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

> <PUBCHEM_IUPAC_NAME>
3-[2-(thiophen-2-ylmethylamino)phenyl]-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2-(thiophen-2-ylmethylamino)phenyl]-1H-quinoxalin-2-one

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H15N3OS/c23-19-18(21-16-9-3-4-10-17(16)22-19)14-7-1-2-8-15(14)20-12-13-6-5-11-24-13/h1-11,20H,12H2,(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
FMYGLVONGBAMMC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
333.09358328

> <PUBCHEM_MOLECULAR_FORMULA>
C19H15N3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
333.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C2=NC3=CC=CC=C3NC2=O)NCC4=CC=CS4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C2=NC3=CC=CC=C3NC2=O)NCC4=CC=CS4

> <PUBCHEM_CACTVS_TPSA>
81.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
333.09358328

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  15  8
1  24  8
10  11  8
10  18  8
11  19  8
13  16  8
14  17  8
15  22  8
16  17  8
18  20  8
19  21  8
20  21  8
22  23  8
23  24  8
4  10  8
4  12  8
5  11  8
5  8  8
6  13  8
6  7  8
7  14  8
8  12  8

$$$$