56642956
  -OEChem-05072422382D

 46 47  0     1  0  0  0  0  0999 V2000
    2.8660   -4.1193    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    1.8752    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8141    3.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2318    3.8057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1193    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.9128    1.2171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437    0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8195    2.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2208    4.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2153    4.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.2019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.5116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.1443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.1443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.3093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8451   -0.6331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5805   -1.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0580   -0.3753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2640    4.6332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6192    4.1648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2801    3.5027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8319    4.1841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1505    4.7359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 25  1  0  0  0  0
  4  8  1  0  0  0  0
  4 43  1  0  0  0  0
  5 23  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  2  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 21  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 20  2  0  0  0  0
 16 32  1  0  0  0  0
 17 24  2  0  0  0  0
 17 33  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56642956

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
520

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAEAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgRECAABqAjh1gYyyZMYFAisASTyTASC8KBjCjwImBS4ZLgKICLgkbGHIAhggAD4yhcQAAAAAAAAAAEAAAAAAAAAAgAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 5-[(E)-C-[(N-allyl-3-bromo-anilino)methyl]-N-hydroxy-carbonimidoyl]-4-methyl-thiazole-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
5-[(1E)-2-(3-bromo-N-prop-2-enylanilino)-1-hydroxyiminoethyl]-4-methyl-2-thiazolecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 5-[(<I>E</I>)-<I>C</I>-[(3-bromo-<I>N</I>-prop-2-enylanilino)methyl]-<I>N</I>-hydroxycarbonimidoyl]-4-methyl-1,3-thiazole-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 5-[(E)-C-[(3-bromo-N-prop-2-enylanilino)methyl]-N-hydroxycarbonimidoyl]-4-methyl-1,3-thiazole-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 5-[(E)-C-[[(3-bromophenyl)-prop-2-enyl-amino]methyl]-N-oxidanyl-carbonimidoyl]-4-methyl-1,3-thiazole-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[2-(N-allyl-3-bromo-anilino)acetohydroximoyl]-4-methyl-thiazole-2-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20BrN3O3S/c1-4-9-22(14-8-6-7-13(19)10-14)11-15(21-24)16-12(3)20-17(26-16)18(23)25-5-2/h4,6-8,10,24H,1,5,9,11H2,2-3H3/b21-15+

> <PUBCHEM_IUPAC_INCHIKEY>
TYZIWNHDFSPBFD-RCCKNPSSSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
437.04088

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20BrN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
438.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=NC(=C(S1)C(=NO)CN(CC=C)C2=CC(=CC=C2)Br)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=NC(=C(S1)/C(=N/O)/CN(CC=C)C2=CC(=CC=C2)Br)C

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
437.04088

> <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>
1

> <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
10  16  8
13  14  8
15  19  8
16  20  8
19  22  8
2  13  8
2  18  8
20  22  8
7  14  8
7  18  8

$$$$