53377430
  -OEChem-06191313322D

 44 47  0     0  0  0  0  0  0999 V2000
    5.5686    3.2033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -0.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -0.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    3.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -3.4458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -0.1366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -3.3511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5300   -3.1274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3063   -2.2796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3063   -1.3028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5300   -0.4550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -0.2313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5066    1.1956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6634    2.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7990    3.9776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 27  1  0  0  0  0
  2 15  2  0  0  0  0
  3 23  2  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6 16  1  0  0  0  0
  6 23  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 10 13  2  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 26 27  2  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53377430

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
623

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAASAAAAAwYIAAAAAAAACB0AAAHgQQAAAADAiF2ACywYLAAAisAyVyVACDAIAlChBIiBkgdNgIYLLglZGUIQhglADoyYcciICOiAAAQAASACAQAACAACQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)phenyl]thiophene-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)phenyl]-2-thiophenecarboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)phenyl]thiophene-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(6,7-dimethyl-3-oxidanylidene-4H-quinoxalin-2-yl)phenyl]thiophene-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-keto-6,7-dimethyl-4H-quinoxalin-2-yl)phenyl]thiophene-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H17N3O2S/c1-12-10-16-17(11-13(12)2)24-21(26)19(22-16)14-6-3-4-7-15(14)23-20(25)18-8-5-9-27-18/h3-11H,1-2H3,(H,23,25)(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
ZVIDSTBQVSGQBD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
375.104148

> <PUBCHEM_MOLECULAR_FORMULA>
C21H17N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
375.44358

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1C)N=C(C(=O)N2)C3=CC=CC=C3NC(=O)C4=CC=CS4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1C)N=C(C(=O)N2)C3=CC=CC=C3NC(=O)C4=CC=CS4

> <PUBCHEM_CACTVS_TPSA>
98.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
375.104148

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
71

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  24  8
1  27  8
10  13  8
11  15  8
14  16  8
14  19  8
16  20  8
19  21  8
20  22  8
21  22  8
24  25  8
25  26  8
26  27  8
4  15  8
4  7  8
5  11  8
5  8  8
7  12  8
7  8  8
8  13  8
9  10  8
9  12  8

$$$$