53058389
  -OEChem-05062418082D

 50 53  0     0  0  0  0  0  0999 V2000
    2.6663    1.5122    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3076   -0.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0493    2.9021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5756   -0.1220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5756    1.8780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1775    1.4054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    0.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5756   -1.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4416    0.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8156   -0.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9095    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8156    1.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4416   -1.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4416    1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9095    0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3134    1.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0454    1.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455    1.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4416   -2.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3076   -1.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3076    1.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814    1.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3076   -3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1736   -1.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1736   -2.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4807    2.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9650   -1.0144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3635   -1.7047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8228   -0.7767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8228    2.5326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3738    0.0451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7138    2.3822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167    2.3853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0451    0.9387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422    0.9356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1751    0.7854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9047   -2.9320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3076   -0.5020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6176    1.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8446    2.1880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9976    2.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3076   -3.7420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7106   -1.3120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7106   -2.9320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430    3.3234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533    3.6894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832    2.1955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 29  1  0  0  0  0
  2 10  2  0  0  0  0
  3 18  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  2  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 39  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 33  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 19 23  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 24  1  0  0  0  0
 20 40  1  0  0  0  0
 21 25  2  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 27  2  0  0  0  0
 24 26  2  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  2  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53058389

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
632

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAASAAAAAwYIAAAAAAAACB0AAAHgQQAAAADAjF2ASywYPAAAisAyVyVACDAIAlChBIiJkYdMgIYDLglZGUIQhglgDoyYcciQCeCAAAQAAAACAQAACAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-benzyl-3-methyl-2-oxo-N-[2-(2-thienyl)ethyl]quinoxaline-6-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-2-oxo-1-(phenylmethyl)-N-(2-thiophen-2-ylethyl)-6-quinoxalinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-benzyl-3-methyl-2-oxo-<I>N</I>-(2-thiophen-2-ylethyl)quinoxaline-6-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-benzyl-3-methyl-2-oxo-N-(2-thiophen-2-ylethyl)quinoxaline-6-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-2-oxidanylidene-1-(phenylmethyl)-N-(2-thiophen-2-ylethyl)quinoxaline-6-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-benzyl-2-keto-3-methyl-N-[2-(2-thienyl)ethyl]quinoxaline-6-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H21N3O2S/c1-16-23(28)26(15-17-6-3-2-4-7-17)21-10-9-18(14-20(21)25-16)22(27)24-12-11-19-8-5-13-29-19/h2-10,13-14H,11-12,15H2,1H3,(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
XFCNAZHXUKHSOE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
403.13544809

> <PUBCHEM_MOLECULAR_FORMULA>
C23H21N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
403.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC2=C(C=CC(=C2)C(=O)NCCC3=CC=CS3)N(C1=O)CC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC2=C(C=CC(=C2)C(=O)NCCC3=CC=CS3)N(C1=O)CC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
90

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
403.13544809

> <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  23  8
1  29  8
10  15  8
11  16  8
12  13  8
12  16  8
14  20  8
14  21  8
20  24  8
21  25  8
23  27  8
24  26  8
25  26  8
27  28  8
28  29  8
4  10  8
4  7  8
5  15  8
5  9  8
7  11  8
7  9  8
9  13  8

$$$$