46324769
  -OEChem-05072406302D

 53 56  0     0  0  0  0  0  0999 V2000
   10.6693   -3.5857    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    2.5021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    0.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    2.5021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    4.5021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -1.4979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    4.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    2.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    2.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    4.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    4.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    4.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    4.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    1.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -1.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -2.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0512   -3.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3602   -4.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3603   -4.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9196    1.6098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181    0.9195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    1.8475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    5.1567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8592   -0.3079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    2.1221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    3.0137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.1659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    1.9422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    5.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    4.8383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    3.9905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5722    3.9652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991    4.8121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9522    5.0390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.1179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651    1.3121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4573   -1.8079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4708   -2.1056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0723   -1.4153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4616   -3.3941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9958   -5.0383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7247   -5.0383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 30  1  0  0  0  0
  2 14  2  0  0  0  0
  3 25  2  0  0  0  0
  4  7  1  0  0  0  0
  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 48  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 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 35  1  0  0  0  0
 18 24  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 51  1  0  0  0  0
 29 30  2  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46324769

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
673

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAASAAAAAwYIAAAAAAAACB0AAAHgQQAAAADAjF2ASywYPAAAisAyVyVACDAIAlChBIiJkYdMgIYDLglZGUIQhghgDoyYcYiICOyAAAQAAQACCQAACAACAAQAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(thiophen-2-ylmethyl)-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-thenyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H23N3O2S/c1-15-11-21-22(12-16(15)2)27(24(29)17(3)26-21)14-18-6-8-19(9-7-18)23(28)25-13-20-5-4-10-30-20/h4-12H,13-14H2,1-3H3,(H,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
IEVNHBNWIYBNHM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
417.15109816

> <PUBCHEM_MOLECULAR_FORMULA>
C24H23N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
417.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1C)N(C(=O)C(=N2)C)CC3=CC=C(C=C3)C(=O)NCC4=CC=CS4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1C)N(C(=O)C(=N2)C)CC3=CC=C(C=C3)C(=O)NCC4=CC=CS4

> <PUBCHEM_CACTVS_TPSA>
90

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
417.15109816

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  27  8
1  30  8
10  11  8
11  13  8
12  17  8
12  18  8
13  15  8
14  16  8
17  23  8
18  24  8
21  23  8
21  24  8
27  28  8
28  29  8
29  30  8
4  14  8
4  7  8
5  16  8
5  9  8
7  10  8
7  9  8
9  15  8

$$$$