46390411
  -OEChem-04232405492D

 48 51  0     0  0  0  0  0  0999 V2000
    7.2622   -0.5412    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6968    3.9533    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -3.5412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    2.9588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -3.5412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.5412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    1.4588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -3.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -2.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -3.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -2.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -3.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    0.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -0.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    1.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    2.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923    2.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5058    2.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1750    3.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6750    4.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -4.1958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -0.8866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -4.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4742   -2.1238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8728   -1.4336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -3.0296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.8774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -4.1011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -0.9813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.2050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -2.0528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5913    1.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -1.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    2.0788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972   -0.3512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2632    1.1488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6348    1.9456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7916    3.2304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9272    4.7276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 26  1  0  0  0  0
  2 29  1  0  0  0  0
  3 15  2  0  0  0  0
  4 25  2  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 32  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  2  0  0  0  0
  7 20  1  0  0  0  0
  7 25  1  0  0  0  0
  7 45  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
 28 29  2  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46390411

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
648

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAASAAAAAwYIAAAAAAAACB0AAAHgQQAAAADAiF2ACywYLAAAisAyVyVACDAIAlChBIiBkQdMgIYDLglZGUIQhglADoyYcYgIAOiAQAQAAQACAQCACAACAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]thiophene-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylthio]phenyl]-2-thiophenecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[(6,7-dimethyl-3-oxo-4<I>H</I>-quinoxalin-2-yl)methylsulfanyl]phenyl]thiophene-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]thiophene-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[(6,7-dimethyl-3-oxidanylidene-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]thiophene-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[(3-keto-6,7-dimethyl-4H-quinoxalin-2-yl)methylthio]phenyl]thiophene-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H19N3O2S2/c1-13-10-17-18(11-14(13)2)25-21(26)19(24-17)12-29-16-7-5-15(6-8-16)23-22(27)20-4-3-9-28-20/h3-11H,12H2,1-2H3,(H,23,27)(H,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
PSZLGSVTULSVGH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
421.09186920

> <PUBCHEM_MOLECULAR_FORMULA>
C22H19N3O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
421.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1C)N=C(C(=O)N2)CSC3=CC=C(C=C3)NC(=O)C4=CC=CS4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1C)N=C(C(=O)N2)CSC3=CC=C(C=C3)NC(=O)C4=CC=CS4

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
421.09186920

> <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>
10  11  8
10  12  8
11  13  8
14  15  8
19  21  8
19  22  8
2  26  8
2  29  8
20  23  8
20  24  8
21  23  8
22  24  8
26  27  8
27  28  8
28  29  8
5  15  8
5  8  8
6  14  8
6  9  8
8  12  8
8  9  8
9  13  8

$$$$