3163412
  -OEChem-05251312172D

 41 44  0     0  0  0  0  0  0999 V2000
    6.4347    3.2033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -0.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    2.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    3.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   -3.4458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   -0.1366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.7543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.8282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319   -2.6241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319   -0.9583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3726    1.1956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5294    2.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6650    3.9776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 26  1  0  0  0  0
  2 15  2  0  0  0  0
  3 20  2  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 27  1  0  0  0  0
 11 16  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  2  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 21  1  0  0  0  0
 17 32  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  2  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3163412

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
594

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABAAAAAAAAAAAAAAAAAASAAAAAwYIAAAAAAAACB0AAAHgQQAAAADAiF2ACywYLAAAisAyVyVACDAIAlChBIiBkgdNgIYLLglZGUIQhglADoyYcciMCOCAACAAACACAQAAQAAAQAQAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H15N3O2S/c1-12-8-9-14(22-19(24)17-7-4-10-26-17)13(11-12)18-20(25)23-16-6-3-2-5-15(16)21-18/h2-11H,1H3,(H,22,24)(H,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
MTPLAVMIMIGCBW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
361.088498

> <PUBCHEM_MOLECULAR_FORMULA>
C20H15N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
361.417

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)NC(=O)C2=CC=CS2)C3=NC4=CC=CC=C4NC3=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)NC(=O)C2=CC=CS2)C3=NC4=CC=CC=C4NC3=O

> <PUBCHEM_CACTVS_TPSA>
98.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
361.088498

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
14

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  23  8
1  26  8
10  11  8
11  16  8
12  13  8
12  17  8
13  18  8
14  16  8
17  21  8
18  22  8
21  22  8
23  24  8
24  25  8
25  26  8
4  12  8
4  15  8
5  13  8
5  8  8
7  10  8
7  9  8
8  15  8
9  14  8

$$$$