53383420
  -OEChem-05072409342D

 59 62  0     1  0  0  0  0  0999 V2000
    7.2641   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1660   -2.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7641   -3.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7641   -1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201   -3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401   -2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2272   -2.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4541   -3.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3010   -3.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3010   -1.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0741   -0.8470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2272   -1.0740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6162    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3762    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 18  2  0  0  0  0
  3 28  1  0  0  0  0
  3 33  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 35  1  0  0  0  0
  6 10  2  0  0  0  0
  6 16  1  0  0  0  0
  7 31  2  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 17  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  2  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 21  1  0  0  0  0
 19 24  1  0  0  0  0
 19 45  1  0  0  0  0
 20 25  1  0  0  0  0
 20 46  1  0  0  0  0
 21 29  2  0  0  0  0
 21 30  1  0  0  0  0
 22 26  1  0  0  0  0
 22 47  1  0  0  0  0
 23 27  2  0  0  0  0
 23 48  1  0  0  0  0
 24 25  2  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 28  2  0  0  0  0
 26 51  1  0  0  0  0
 27 28  1  0  0  0  0
 27 52  1  0  0  0  0
 29 31  1  0  0  0  0
 29 53  1  0  0  0  0
 30 32  2  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 32 56  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53383420

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
732

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACB0AAAHgAQAAAADKzBmgY+xpPIFACoAzV3VACCiCA1IiAI2CG+fNgMZvLEtbuUMShk1hHI6YecyKCOIAAAAAAAACBAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-tert-butyl-3-(4-methoxyphenyl)-1-(pyridine-4-carbonyl)-2H-quinoxaline-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-tert-butyl-3-(4-methoxyphenyl)-1-[oxo(pyridin-4-yl)methyl]-2H-quinoxaline-2-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-<I>tert</I>-butyl-3-(4-methoxyphenyl)-1-(pyridine-4-carbonyl)-2<I>H</I>-quinoxaline-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-tert-butyl-3-(4-methoxyphenyl)-1-(pyridine-4-carbonyl)-2H-quinoxaline-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-tert-butyl-3-(4-methoxyphenyl)-1-pyridin-4-ylcarbonyl-2H-quinoxaline-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-tert-butyl-1-isonicotinoyl-3-(4-methoxyphenyl)-2H-quinoxaline-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H26N4O3/c1-26(2,3)29-24(31)23-22(17-9-11-19(33-4)12-10-17)28-20-7-5-6-8-21(20)30(23)25(32)18-13-15-27-16-14-18/h5-16,23H,1-4H3,(H,29,31)

> <PUBCHEM_IUPAC_INCHIKEY>
CAPTUXYEEPOYRI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
442.20049070

> <PUBCHEM_MOLECULAR_FORMULA>
C26H26N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
442.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)NC(=O)C1C(=NC2=CC=CC=C2N1C(=O)C3=CC=NC=C3)C4=CC=C(C=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)NC(=O)C1C(=NC2=CC=CC=C2N1C(=O)C3=CC=NC=C3)C4=CC=C(C=C4)OC

> <PUBCHEM_CACTVS_TPSA>
83.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.20049070

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
12  16  8
12  19  8
16  20  8
17  22  8
17  23  8
19  24  8
20  25  8
21  29  8
21  30  8
22  26  8
23  27  8
24  25  8
26  28  8
27  28  8
29  31  8
30  32  8
7  31  8
7  32  8
8  11  3

$$$$