69345609
  -OEChem-05072409232D

 40 42  0     1  0  0  0  0  0999 V2000
    5.4641    1.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222    0.3530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222    2.4223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3877    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.1949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.5047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    2.1977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.1977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.4223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639    0.5548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639    2.2205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 14  2  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 14  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5 19  2  0  0  0  0
  5 23  1  0  0  0  0
  6 20  2  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  8 14  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 29  1  0  0  0  0
 12 17  2  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 21  2  0  0  0  0
 16 32  1  0  0  0  0
 17 21  1  0  0  0  0
 17 33  1  0  0  0  0
 18 22  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69345609

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
450

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAQAAAADQjBngQ8wLLIEACoAzV3VACCgCQxEiAI2CE4dJgIYPLA1dGUJAhglADIyAcdiMCOgACAAAQAACAAAQAACAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-phenyl-N-quinoxalin-6-yl-butanediamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-phenyl-N-(6-quinoxalinyl)butanediamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-phenyl-<I>N</I>-quinoxalin-6-ylbutanediamide

> <PUBCHEM_IUPAC_NAME>
2-phenyl-N-quinoxalin-6-ylbutanediamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phenyl-N-quinoxalin-6-yl-butanediamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-phenyl-N-quinoxalin-6-yl-succinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16N4O2/c19-17(23)11-14(12-4-2-1-3-5-12)18(24)22-13-6-7-15-16(10-13)21-9-8-20-15/h1-10,14H,11H2,(H2,19,23)(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
MCQGAIWMLZUHEN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
320.12732577

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
320.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(CC(=O)N)C(=O)NC2=CC3=NC=CN=C3C=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(CC(=O)N)C(=O)NC2=CC3=NC=CN=C3C=C2

> <PUBCHEM_CACTVS_TPSA>
98

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.12732577

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  16  8
12  17  8
13  15  8
13  18  8
15  19  8
16  21  8
17  21  8
18  22  8
19  20  8
20  22  8
23  24  8
5  19  8
5  23  8
6  20  8
6  24  8
7  8  3
9  11  8
9  12  8

$$$$