45265431
  -OEChem-04262409592D

 43 44  0     0  0  0  0  0  0999 V2000
    3.0149   10.8418    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4843    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.1458    5.6761    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2770    8.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2770   10.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638    2.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    2.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450    8.8177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9364    7.2731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450   10.8177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7637    5.6948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7850    8.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790    9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7966    7.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790   10.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8790    9.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7850   10.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8790   10.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4110    9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480    6.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4110   10.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4657    4.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0628    3.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4658    4.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6667    3.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676    1.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4647    0.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0154    7.2030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4059    7.8978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3432    8.9848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450    8.1977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7922   11.4723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959    7.5769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450   11.4377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5808    3.5973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883    4.3890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1072    4.2229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3497    1.6402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4421    0.8486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9674    0.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8349    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9621    0.8675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    5.4843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 43  1  0  0  0  0
  3 20  1  0  0  0  0
  3 24  1  0  0  0  0
  4 19  2  0  0  0  0
  5 21  2  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 25  2  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  8 31  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
  9 33  1  0  0  0  0
 10 15  1  0  0  0  0
 10 21  1  0  0  0  0
 10 34  1  0  0  0  0
 11 20  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 19 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 26 27  1  0  0  0  0
 26 38  1  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45265431

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
566

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAGAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAACxwAAAHgRQAAABrAjl3gaz2ZLIFAisAyXyfACC8KlhCj0BiJW4dKiIYDrg3bGWIAhu1APIyjcQgAAOAAAgUAECACAAAECgAgQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]thiazol-4-yl]acetate;hydrobromide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-4-thiazolyl]acetic acid ethyl ester;hydrobromide

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-1,3-thiazol-4-yl]acetate;hydrobromide

> <PUBCHEM_IUPAC_NAME>
ethyl 2-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-1,3-thiazol-4-yl]acetate;hydrobromide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-[2-[[7-bromanyl-2,3-bis(oxidanylidene)-1,4-dihydroquinoxalin-5-yl]methylamino]-1,3-thiazol-4-yl]ethanoate;hydrobromide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-[(7-bromo-2,3-diketo-1,4-dihydroquinoxalin-5-yl)methylamino]thiazol-4-yl]acetic acid ethyl ester;hydrobromide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15BrN4O4S.BrH/c1-2-25-12(22)5-10-7-26-16(19-10)18-6-8-3-9(17)4-11-13(8)21-15(24)14(23)20-11;/h3-4,7H,2,5-6H2,1H3,(H,18,19)(H,20,23)(H,21,24);1H

> <PUBCHEM_IUPAC_INCHIKEY>
GNHBMWFAQHCGAP-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
519.92385

> <PUBCHEM_MOLECULAR_FORMULA>
C16H16Br2N4O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
520.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)CC1=CSC(=N1)NCC2=C3C(=CC(=C2)Br)NC(=O)C(=O)N3.Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)CC1=CSC(=N1)NCC2=C3C(=CC(=C2)Br)NC(=O)C(=O)N3.Br

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
517.92590

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
10  21  8
11  20  8
11  22  8
12  13  8
12  16  8
13  15  8
15  17  8
16  18  8
17  18  8
19  21  8
22  24  8
3  20  8
3  24  8
8  13  8
8  19  8

$$$$