53377448
  -OEChem-05072417492D

 47 50  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
    6.3981    2.2088    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   -0.7912    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
    8.9962   -1.2912    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
    6.3981   -0.7912    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
    6.3981    0.2088    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
    5.5321   -1.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.2912    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
    5.5321   -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
    3.8000   -2.2912    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
    2.9061   -2.8259    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
    2.0000   -1.2704    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
    4.6660    2.2088    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
    9.5331   -1.6012    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
    8.6671    0.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722   -1.3282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -0.4812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5522   -0.2543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3762   -2.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6162   -2.2912    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
    4.9951    0.3988    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
    2.9132   -0.1366    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
    1.4643   -0.9583    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
    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 25  1  0  0  0  0
  1 28  1  0  0  0  0
  2 17  2  0  0  0  0
  3 22  2  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  4 39  1  0  0  0  0
  5 13  2  0  0  0  0
  5 18  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 30  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  2  0  0  0  0
 12 31  1  0  0  0  0
 13 17  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 23  1  0  0  0  0
 20 41  1  0  0  0  0
 21 24  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
 27 28  2  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53377448

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
635

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAASAAAAAwYIAAAAAAAACB0AAAHgQQAAAADQiF2ACywYLAAAisAyVyVACDAIAlChBIiBkgdNgIYLLglZGUIQhglADoyYcciMCOiAACAAACACAQAAQAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-isopropyl-2-(3-oxo-4H-quinoxalin-2-yl)phenyl]thiophene-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-oxo-4H-quinoxalin-2-yl)-4-propan-2-ylphenyl]-2-thiophenecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-oxo-4<I>H</I>-quinoxalin-2-yl)-4-propan-2-ylphenyl]thiophene-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-oxo-4H-quinoxalin-2-yl)-4-propan-2-ylphenyl]thiophene-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-oxidanylidene-4H-quinoxalin-2-yl)-4-propan-2-yl-phenyl]thiophene-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-isopropyl-2-(3-keto-4H-quinoxalin-2-yl)phenyl]thiophene-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H19N3O2S/c1-13(2)14-9-10-16(24-21(26)19-8-5-11-28-19)15(12-14)20-22(27)25-18-7-4-3-6-17(18)23-20/h3-13H,1-2H3,(H,24,26)(H,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
HWOYIOLMBQSTQS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
389.11979803

> <PUBCHEM_MOLECULAR_FORMULA>
C22H19N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
389.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC(=C(C=C1)NC(=O)C2=CC=CS2)C3=NC4=CC=CC=C4NC3=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC(=C(C=C1)NC(=O)C2=CC=CS2)C3=NC4=CC=CC=C4NC3=O

> <PUBCHEM_CACTVS_TPSA>
98.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
389.11979803

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
43

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  25  8
1  28  8
11  16  8
12  16  8
13  17  8
18  19  8
18  20  8
19  21  8
20  23  8
21  24  8
23  24  8
25  26  8
26  27  8
27  28  8
5  13  8
5  18  8
6  17  8
6  19  8
8  10  8
8  12  8
9  10  8
9  11  8

$$$$