53383240
  -OEChem-05102419282D

 54 58  0     1  0  0  0  0  0999 V2000
    7.4733    3.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8672    2.6666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9668   -2.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -2.6347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.9996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7402   -1.9401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5004    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5321    0.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241   -1.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3392   -2.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7249   -2.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4620    3.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0669   -3.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3677   -1.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0517   -3.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3525   -1.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6945   -2.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0214   -3.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.1204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.6551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    2.3096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.1204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3416   -2.4151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    0.6896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.8333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.8324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2316   -1.5032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286   -2.2215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4469   -2.7244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0516    3.7662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3333    4.1809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6684   -3.5284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1556   -0.7651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2638   -3.8097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7510   -1.0464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4387   -3.7865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2334   -4.1570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6040   -3.3624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 27  1  0  0  0  0
  2 21  1  0  0  0  0
  2 27  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
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  5 33  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 26  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 15 25  1  0  0  0  0
 16 23  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 18 22  2  0  0  0  0
 18 37  1  0  0  0  0
 19 24  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
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 22 40  1  0  0  0  0
 23 24  2  0  0  0  0
 23 41  1  0  0  0  0
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 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 30  1  0  0  0  0
 28 48  1  0  0  0  0
 29 31  2  0  0  0  0
 29 49  1  0  0  0  0
 30 32  2  0  0  0  0
 30 50  1  0  0  0  0
 31 32  1  0  0  0  0
 31 51  1  0  0  0  0
 33 52  1  0  0  0  0
 33 53  1  0  0  0  0
 33 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53383240

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
765

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAAwYMEAAAAAAEiBUAAAHgAQAAAADCzBmAcyzoPABACoAyVyVACCCAAhIgAIiAG+/JgdZrLEsbu0MCpk1hHO6Ae42LOOIEABAAAAQCBAgAIAAACAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-acetyl-3-(1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-2H-quinoxaline-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-acetyl-3-(1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-2H-quinoxaline-2-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-acetyl-3-(1,3-benzodioxol-5-yl)-<I>N</I>-(4-methoxyphenyl)-2<I>H</I>-quinoxaline-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-acetyl-3-(1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-2H-quinoxaline-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(1,3-benzodioxol-5-yl)-1-ethanoyl-N-(4-methoxyphenyl)-2H-quinoxaline-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-acetyl-3-(1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-2H-quinoxaline-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H21N3O5/c1-15(29)28-20-6-4-3-5-19(20)27-23(16-7-12-21-22(13-16)33-14-32-21)24(28)25(30)26-17-8-10-18(31-2)11-9-17/h3-13,24H,14H2,1-2H3,(H,26,30)

> <PUBCHEM_IUPAC_INCHIKEY>
JJUSXWRRBZLTTC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
443.14812078

> <PUBCHEM_MOLECULAR_FORMULA>
C25H21N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
443.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)N1C(C(=NC2=CC=CC=C21)C3=CC4=C(C=C3)OCO4)C(=O)NC5=CC=C(C=C5)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N1C(C(=NC2=CC=CC=C21)C3=CC4=C(C=C3)OCO4)C(=O)NC5=CC=C(C=C5)OC

> <PUBCHEM_CACTVS_TPSA>
89.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
443.14812078

> <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>
11  13  8
11  16  8
12  17  8
12  18  8
13  19  8
16  23  8
17  20  8
18  22  8
19  24  8
20  21  8
21  22  8
23  24  8
26  28  8
26  29  8
28  30  8
29  31  8
30  32  8
31  32  8
9  14  3

$$$$