20895414
  -OEChem-04192418032D

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    6.3981   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    4.2500    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
    4.6660    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.7500    0.0000 N   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
    3.8000   -0.2500    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
    5.5321    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2500    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
    3.8000    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
    7.2641    0.7500    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
    8.1301    1.2500    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
    7.2641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.7500    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
    2.0000   -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
    2.9340   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -2.3577    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
    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    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    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
    4.9951    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5522    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555    4.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540    3.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 27  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  2  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  5 46  1  0  0  0  0
  6  8  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  2  0  0  0  0
  8 15  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  2  0  0  0  0
 14 37  1  0  0  0  0
 15 24  2  0  0  0  0
 15 25  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 38  1  0  0  0  0
 18 23  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 26  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  2  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 28  1  0  0  0  0
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 25 29  2  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 31  1  0  0  0  0
 28 30  2  0  0  0  0
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 29 30  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 32  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20895414

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
684

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHgAQAAAADAjBmAQywIPAAACoAyVyVACCAAAhAgAIiAEodJgIYLLAlZGUIAhglgDIyAcciMCOCAACAAACACAQAAQAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-ethyl-2-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]phenyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-ethyl-2-[3-oxo-4-(2-phenylethyl)-2-quinoxalinyl]phenyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-ethyl-2-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]phenyl]propanamide

> <PUBCHEM_IUPAC_NAME>
N-[4-ethyl-2-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]phenyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-ethyl-2-[3-oxidanylidene-4-(2-phenylethyl)quinoxalin-2-yl]phenyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-ethyl-2-(3-keto-4-phenethyl-quinoxalin-2-yl)phenyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H27N3O2/c1-3-19-14-15-22(28-25(31)4-2)21(18-19)26-27(32)30(17-16-20-10-6-5-7-11-20)24-13-9-8-12-23(24)29-26/h5-15,18H,3-4,16-17H2,1-2H3,(H,28,31)

> <PUBCHEM_IUPAC_INCHIKEY>
INUVQKBIUSMJTP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
425.21032711

> <PUBCHEM_MOLECULAR_FORMULA>
C27H27N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
425.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC(=C(C=C1)NC(=O)CC)C2=NC3=CC=CC=C3N(C2=O)CCC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC(=C(C=C1)NC(=O)CC)C2=NC3=CC=CC=C3N(C2=O)CCC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
61.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.21032711

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  13  8
11  14  8
12  18  8
13  19  8
14  16  8
15  24  8
15  25  8
16  21  8
17  22  8
18  23  8
19  21  8
22  23  8
24  28  8
25  29  8
28  30  8
29  30  8
3  10  8
3  7  8
4  12  8
4  9  8
7  12  8
7  17  8
9  10  8

$$$$