53348007
  -OEChem-05052413112D

 44 48  0     0  0  0  0  0  0999 V2000
    4.9718    2.7668    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069   -3.2220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069    1.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    0.2780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749   -3.2220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749   -1.2220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069   -1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069   -0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409   -1.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2088   -2.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2088   -1.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749    1.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409   -2.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6730   -1.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1671    1.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6730    0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149   -3.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5390   -1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149   -1.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5390   -0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088   -2.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088   -1.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    3.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040   -0.0320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6730   -2.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392    0.7662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749   -3.8420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6730    0.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221   -3.8766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0759   -1.5320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221   -0.5674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.5730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0759    0.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    4.3789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8731   -3.0549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8731   -1.3891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.9760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    4.3789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  2  0  0  0  0
  3 19  2  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  4 30  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 33  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  2  0  0  0  0
  8 18  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  2  0  0  0  0
 11 22  2  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  2  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 25  2  0  0  0  0
 16 21  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 23  1  0  0  0  0
 18 34  1  0  0  0  0
 20 26  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 27  1  0  0  0  0
 22 37  1  0  0  0  0
 23 39  1  0  0  0  0
 24 28  1  0  0  0  0
 24 38  1  0  0  0  0
 25 29  1  0  0  0  0
 25 40  1  0  0  0  0
 26 27  2  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 29  2  0  0  0  0
 28 43  1  0  0  0  0
 29 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53348007

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
681

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABAAAAAAAAAAAAAAAAAASAAAAAwYMEAAAAAAEiB9AAAHgQQAAAADAiB2AAwwcLAAAisAyVyVACDAIAlChBIiBkgdNgIYLLglZGUIQhglADoyYcciICOAAAAAAAGACAAAAAAAAwAQAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-oxo-4H-quinoxalin-2-yl)phenyl]-1-benzothiophene-2-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-oxo-4<I>H</I>-quinoxalin-2-yl)phenyl]-1-benzothiophene-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-oxo-4H-quinoxalin-2-yl)phenyl]-1-benzothiophene-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-oxidanylidene-4H-quinoxalin-2-yl)phenyl]-1-benzothiophene-2-carboxamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H15N3O2S/c27-22(20-13-14-7-1-6-12-19(14)29-20)25-16-9-3-2-8-15(16)21-23(28)26-18-11-5-4-10-17(18)24-21/h1-13H,(H,25,27)(H,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
YIXGPGKFRKECOS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
397.08849790

> <PUBCHEM_MOLECULAR_FORMULA>
C23H15N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
397.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C=C(S2)C(=O)NC3=CC=CC=C3C4=NC5=CC=CC=C5NC4=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C=C(S2)C(=O)NC3=CC=CC=C3C4=NC5=CC=CC=C5NC4=O

> <PUBCHEM_CACTVS_TPSA>
98.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
397.08849790

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  13  8
1  14  8
10  11  8
10  20  8
11  22  8
12  14  8
12  17  8
12  24  8
13  17  8
14  25  8
16  21  8
18  23  8
20  26  8
21  23  8
22  27  8
24  28  8
25  29  8
26  27  8
28  29  8
5  10  8
5  15  8
6  11  8
6  9  8
7  16  8
7  8  8
8  18  8
9  15  8

$$$$