53377411
  -OEChem-04232405422D

 38 41  0     0  0  0  0  0  0999 V2000
    8.9962    0.7088    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7525    1.8020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.7912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.2088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.7912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.7912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.7088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5615    3.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5834    3.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0834    2.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.3288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    0.3988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.4458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.1366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -1.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.6241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.9583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223    3.6182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312    3.9776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4668    2.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 23  1  0  0  0  0
  2 26  1  0  0  0  0
  3 13  2  0  0  0  0
  4 22  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 14 18  2  0  0  0  0
 14 28  1  0  0  0  0
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 15 29  1  0  0  0  0
 16 20  1  0  0  0  0
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 17 21  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53377411

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
599

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABEAAAAAAAAAAAAAAAAASAAAAAwYIAAAAAAAACB0AAAHgYQAAAADAqF2CCwwYLAAAisAyVyVACDAIAlDxBIiBkgdtgIYLLhl5GUIQhglADoyYcciICOBAAAAAICACAIAAAABAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[5-chloro-2-(3-oxo-4H-quinoxalin-2-yl)phenyl]thiophene-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[5-chloro-2-(3-oxo-4H-quinoxalin-2-yl)phenyl]-2-thiophenecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[5-chloro-2-(3-oxo-4<I>H</I>-quinoxalin-2-yl)phenyl]thiophene-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[5-chloro-2-(3-oxo-4H-quinoxalin-2-yl)phenyl]thiophene-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[5-chloranyl-2-(3-oxidanylidene-4H-quinoxalin-2-yl)phenyl]thiophene-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[5-chloro-2-(3-keto-4H-quinoxalin-2-yl)phenyl]thiophene-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H12ClN3O2S/c20-11-7-8-12(15(10-11)23-18(24)16-6-3-9-26-16)17-19(25)22-14-5-2-1-4-13(14)21-17/h1-10H,(H,22,25)(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
OQVDVROJIIHDBB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
381.0338755

> <PUBCHEM_MOLECULAR_FORMULA>
C19H12ClN3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
381.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)NC(=O)C(=N2)C3=C(C=C(C=C3)Cl)NC(=O)C4=CC=CS4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)NC(=O)C(=N2)C3=C(C=C(C=C3)Cl)NC(=O)C4=CC=CS4

> <PUBCHEM_CACTVS_TPSA>
98.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.0338755

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
10  15  8
11  12  8
11  16  8
12  17  8
14  18  8
15  19  8
16  20  8
17  21  8
18  19  8
2  23  8
2  26  8
20  21  8
23  24  8
24  25  8
25  26  8
5  11  8
5  13  8
6  12  8
6  9  8
8  10  8
8  14  8
9  13  8

$$$$