27163551
  -OEChem-05102411302D

 40 42  0     0  0  0  0  0  0999 V2000
    6.0010   -5.0352    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    2.5036    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2644    4.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888    3.3126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100    1.5526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6821    4.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0833    3.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699    5.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6711    4.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    2.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1920    1.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2514    4.6722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1681    3.8795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9124    2.6121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6406    2.9363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4408    5.6312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7126    5.3070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1018    3.5712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1851    4.3638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024    1.3610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.2252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.6552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 18  2  0  0  0  0
  5 21  1  0  0  0  0
  5 40  1  0  0  0  0
  6 20  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 35  1  0  0  0  0
 10 20  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
27163551

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
494

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuABAEAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgRYCAABrAzl3gaxl5NqFgisAyVydACC8KlnKj4bqBWeLOiKZjainTOTcUBu4BOYm7eYyCCOABAAEAAIAAAAIAAgABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N'-(5-bromo-2-hydroxy-benzoyl)-2-morpholino-thiazole-4-carbohydrazide

> <PUBCHEM_IUPAC_CAS_NAME>
N'-[(5-bromo-2-hydroxyphenyl)-oxomethyl]-2-(4-morpholinyl)-4-thiazolecarbohydrazide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>&apos;-(5-bromo-2-hydroxybenzoyl)-2-morpholin-4-yl-1,3-thiazole-4-carbohydrazide

> <PUBCHEM_IUPAC_NAME>
N'-(5-bromo-2-hydroxybenzoyl)-2-morpholin-4-yl-1,3-thiazole-4-carbohydrazide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N'-(5-bromanyl-2-oxidanyl-phenyl)carbonyl-2-morpholin-4-yl-1,3-thiazole-4-carbohydrazide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N'-(5-bromo-2-hydroxy-benzoyl)-2-morpholino-thiazole-4-carbohydrazide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H15BrN4O4S/c16-9-1-2-12(21)10(7-9)13(22)18-19-14(23)11-8-25-15(17-11)20-3-5-24-6-4-20/h1-2,7-8,21H,3-6H2,(H,18,22)(H,19,23)

> <PUBCHEM_IUPAC_INCHIKEY>
UUWQPCADJXCAAR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
425.99974

> <PUBCHEM_MOLECULAR_FORMULA>
C15H15BrN4O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
427.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCCN1C2=NC(=CS2)C(=O)NNC(=O)C3=C(C=CC(=C3)Br)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCCN1C2=NC(=CS2)C(=O)NNC(=O)C3=C(C=CC(=C3)Br)O

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.99974

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
16  17  8
19  21  8
19  22  8
2  15  8
2  17  8
21  23  8
22  24  8
23  25  8
24  25  8
8  15  8
8  16  8

$$$$