70680820
  -OEChem-05112420312D

 37 39  0     0  0  0  0  0  0999 V2000
    2.0000   -0.6659    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -2.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -2.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8592    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -3.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -0.0354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -2.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9196    2.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181    1.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1501    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9101    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 12  2  0  0  0  0
  3 19  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 20  2  0  0  0  0
 15 28  1  0  0  0  0
 16 21  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70680820

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
508

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAEAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgIQAAAADAqBmCAywILAAACoAyVyVACCAAAhBwAIiAEgdpgIYLLBl5GUIAhglADIyAcciICOAABAAAICACAAAIAABAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(7-chloro-3-oxo-4H-quinoxalin-2-yl)phenyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(7-chloro-3-oxo-4H-quinoxalin-2-yl)phenyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(7-chloro-3-oxo-4<I>H</I>-quinoxalin-2-yl)phenyl]propanamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(7-chloro-3-oxo-4H-quinoxalin-2-yl)phenyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(7-chloranyl-3-oxidanylidene-4H-quinoxalin-2-yl)phenyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(7-chloro-3-keto-4H-quinoxalin-2-yl)phenyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H14ClN3O2/c1-2-15(22)19-12-6-4-3-5-11(12)16-17(23)21-13-8-7-10(18)9-14(13)20-16/h3-9H,2H2,1H3,(H,19,22)(H,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
CXTSIXBVSOTPTI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
327.0774544

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14ClN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
327.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)NC1=CC=CC=C1C2=NC3=C(C=CC(=C3)Cl)NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)NC1=CC=CC=C1C2=NC3=C(C=CC(=C3)Cl)NC2=O

> <PUBCHEM_CACTVS_TPSA>
70.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
327.0774544

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
27

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  15  8
11  16  8
13  17  8
14  18  8
15  20  8
16  21  8
17  18  8
20  21  8
4  10  8
4  12  8
5  11  8
5  8  8
7  13  8
7  9  8
8  12  8
9  14  8

$$$$