46449728
  -OEChem-04262400562D

 50 53  0     1  0  0  0  0  0999 V2000
    3.4756   -1.2254    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1878    1.2587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4461   -1.7654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7141   -1.7654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3160   -0.2379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7141    0.2346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4519    0.2654    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8480   -1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480   -0.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0480   -0.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4558    1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7141   -2.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9541    0.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5840   -0.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9541   -1.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1840    0.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5801   -1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0480   -1.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5801   -0.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917    1.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3237    1.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5801   -3.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6720    0.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4461    0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5955    2.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3276    2.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967   -1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4635    3.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4495   -0.3546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1035   -2.6577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5020   -3.3480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3136   -0.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9613    0.8892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9613   -2.4200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5123   -1.5983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0535    1.4608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8594    1.4500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2701   -3.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1170   -3.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8901   -2.7285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5454    0.7860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7561   -0.3023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9831    0.5446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1361    0.7715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0598    3.0808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8657    3.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3836   -0.4944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2423   -1.9949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4659    3.8854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 28  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 33  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 11 20  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 34  1  0  0  0  0
 14 23  2  0  0  0  0
 15 18  2  0  0  0  0
 15 35  1  0  0  0  0
 17 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 37  1  0  0  0  0
 21 26  2  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 27  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 29  2  0  0  0  0
 25 46  1  0  0  0  0
 26 29  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  2  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46449728

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
646

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAASAAAAAwYIAAAAAAAACB0AAAHgQQAAAADCjF2ASywYPAAAisAyVyVACDAIAlChBIiJkYdMgIYDLglZGUIQhghgDoyYccicCeCAAAQAAAACAQAACAAAAAQAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
1-ethyl-3-methyl-2-oxo-N-[phenyl(thiophen-2-yl)methyl]-6-quinoxalinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-ethyl-3-methyl-2-oxo-<I>N</I>-[phenyl(thiophen-2-yl)methyl]quinoxaline-6-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-ethyl-3-methyl-2-oxo-N-[phenyl(thiophen-2-yl)methyl]quinoxaline-6-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-ethyl-3-methyl-2-oxidanylidene-N-[phenyl(thiophen-2-yl)methyl]quinoxaline-6-carboxamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H21N3O2S/c1-3-26-19-12-11-17(14-18(19)24-15(2)23(26)28)22(27)25-21(20-10-7-13-29-20)16-8-5-4-6-9-16/h4-14,21H,3H2,1-2H3,(H,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
XBFBWZNBDNEDKT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
403.13544809

> <PUBCHEM_MOLECULAR_FORMULA>
C23H21N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
403.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2=C(C=C(C=C2)C(=O)NC(C3=CC=CC=C3)C4=CC=CS4)N=C(C1=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C2=C(C=C(C=C2)C(=O)NC(C3=CC=CC=C3)C4=CC=CS4)N=C(C1=O)C

> <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>
1

> <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  14  8
1  28  8
10  13  8
10  18  8
11  20  8
11  21  8
14  23  8
15  18  8
17  19  8
20  25  8
21  26  8
23  27  8
25  29  8
26  29  8
27  28  8
4  17  8
4  8  8
7  5  3
6  19  8
6  9  8
8  15  8
8  9  8
9  13  8

$$$$