46324807
  -OEChem-04162411012D

 56 59  0     0  0  0  0  0  0999 V2000
   10.8308   -4.4106    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    2.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    0.0839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    2.5839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    4.5839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -1.4161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    3.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    4.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    2.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    3.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3961    3.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3961    4.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2622    1.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2622   -0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    1.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    4.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -1.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -2.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -3.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6398   -3.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3090   -3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8090   -4.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9196    1.6916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181    1.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    1.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    5.2385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8592   -0.2261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    2.2039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    3.0955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.2477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    2.0240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    5.1438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    4.9201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    4.0723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.0361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651    1.3939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5722    4.0470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991    4.8939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9522    5.1208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4708   -2.0238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0723   -1.3335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2497   -2.8084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4573   -1.7261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7687   -2.4029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9256   -3.6877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0611   -5.1850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 31  1  0  0  0  0
  2 14  2  0  0  0  0
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  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  2  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 53  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 34  1  0  0  0  0
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 11 19  1  0  0  0  0
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 13 20  1  0  0  0  0
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 25 49  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 51  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
46324807

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
688

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAASAAAAAwYIAAAAAAAACB0AAAHgQQAAAADAjF2ASywYPAAAisAyVyVACDAIAlChBIiJkYdMgIYDLglZGUIQhglgDoyYcYiICOyAAAQAAQACCQAACAACAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(2-thienyl)ethyl]-4-[(3,6,7-trimethyl-2-oxo-quinoxalin-1-yl)methyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-thiophen-2-ylethyl)-4-[(3,6,7-trimethyl-2-oxo-1-quinoxalinyl)methyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-thiophen-2-ylethyl)-4-[(3,6,7-trimethyl-2-oxoquinoxalin-1-yl)methyl]benzamide

> <PUBCHEM_IUPAC_NAME>
N-(2-thiophen-2-ylethyl)-4-[(3,6,7-trimethyl-2-oxoquinoxalin-1-yl)methyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-thiophen-2-ylethyl)-4-[(3,6,7-trimethyl-2-oxidanylidene-quinoxalin-1-yl)methyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(2-keto-3,6,7-trimethyl-quinoxalin-1-yl)methyl]-N-[2-(2-thienyl)ethyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H25N3O2S/c1-16-13-22-23(14-17(16)2)28(25(30)18(3)27-22)15-19-6-8-20(9-7-19)24(29)26-11-10-21-5-4-12-31-21/h4-9,12-14H,10-11,15H2,1-3H3,(H,26,29)

> <PUBCHEM_IUPAC_INCHIKEY>
YWMLBDDVROPOIM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
431.16674822

> <PUBCHEM_MOLECULAR_FORMULA>
C25H25N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
431.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1C)N(C(=O)C(=N2)C)CC3=CC=C(C=C3)C(=O)NCCC4=CC=CS4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1C)N(C(=O)C(=N2)C)CC3=CC=C(C=C3)C(=O)NCCC4=CC=CS4

> <PUBCHEM_CACTVS_TPSA>
90

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
431.16674822

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  28  8
1  31  8
10  11  8
11  13  8
12  17  8
12  18  8
13  15  8
14  16  8
17  22  8
18  23  8
21  22  8
21  23  8
28  29  8
29  30  8
30  31  8
4  14  8
4  7  8
5  16  8
5  9  8
7  10  8
7  9  8
9  15  8

$$$$