1348667
  -OEChem-05122407122D

 53 57  0     0  0  0  0  0  0999 V2000
    6.4451    0.9620    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4446    0.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4457    0.9289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6543    0.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783   -1.6469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0619   -0.8422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.1578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.8422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8000   -0.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4353   -2.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0781   -3.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8279   -0.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4966    3.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2277    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4138   -2.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0566   -3.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3456    3.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7245   -3.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1751   -2.6848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7684   -3.2171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8078    2.1979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3502   -0.7534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9797    0.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3250    4.5800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3311   -3.3439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
1348667

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
788

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFix/gAAHgQQAAAADAjB3wQz8b/MEAqoAydydHDCgC0hGrAJ2Dw4dJiIaOLg2dGUJAxolQLoyCcQgAAOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-(benzenesulfonyl)-1-benzyl-pyrrolo[3,2-b]quinoxalin-2-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-(benzenesulfonyl)-1-(phenylmethyl)-2-pyrrolo[3,2-b]quinoxalinyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-(benzenesulfonyl)-1-benzylpyrrolo[3,2-b]quinoxalin-2-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[3-(benzenesulfonyl)-1-benzylpyrrolo[3,2-b]quinoxalin-2-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1-(phenylmethyl)-3-(phenylsulfonyl)pyrrolo[3,2-b]quinoxalin-2-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(1-benzyl-3-besyl-pyrrolo[3,2-b]quinoxalin-2-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H20N4O3S/c1-17(30)26-25-23(33(31,32)19-12-6-3-7-13-19)22-24(28-21-15-9-8-14-20(21)27-22)29(25)16-18-10-4-2-5-11-18/h2-15H,16H2,1H3,(H,26,30)

> <PUBCHEM_IUPAC_INCHIKEY>
HWHGAONAPKWJIY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
456.12561169

> <PUBCHEM_MOLECULAR_FORMULA>
C25H20N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
456.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=C(C2=NC3=CC=CC=C3N=C2N1CC4=CC=CC=C4)S(=O)(=O)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=C(C2=NC3=CC=CC=C3N=C2N1CC4=CC=CC=C4)S(=O)(=O)C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
456.12561169

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
11  12  8
14  18  8
14  19  8
15  20  8
15  21  8
16  17  8
16  22  8
17  23  8
18  27  8
19  28  8
20  29  8
21  30  8
22  25  8
23  26  8
25  26  8
27  32  8
28  32  8
29  33  8
30  33  8
5  10  8
5  12  8
7  11  8
7  16  8
8  12  8
8  17  8
9  10  8
9  11  8

$$$$