52998194
  -OEChem-05042402282D

 40 41  0     0  0  0  0  0  0999 V2000
   10.1674    4.2306    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.4150    5.1588    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4608    4.2589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6197    5.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7240    4.2078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0028    5.9679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961    6.8814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1674    7.3768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9150    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060    4.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9150    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550    3.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4150    5.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7810    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0490    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7810    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0490    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9150    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    4.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1784    7.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1839    7.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5851    6.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7662    8.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5796    6.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7607    8.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664    3.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4460    3.3513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3180    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3180    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9150    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6194    5.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9317    8.2568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2207    6.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5140    8.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8318    6.0014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1251    8.7920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1674    4.2306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 40  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 19  1  0  0  0  0
  3 37  1  0  0  0  0
  4 19  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 33  1  0  0  0  0
  7 21  2  0  0  0  0
  8 24  2  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 19  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  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 31  1  0  0  0  0
 18 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 34  1  0  0  0  0
 22 24  1  0  0  0  0
 22 35  1  0  0  0  0
 23 25  2  0  0  0  0
 23 36  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52998194

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
436

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sABAEAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAAB8AAAHgQYCAAADAjB3gQ9mZJqEgisAzT3bACS8KlxCjkM2DU4ZJiIIPLglZGEYAhkyAPIyCe8yLCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-phenyl-2-[(2Z)-2-(4-pyridylmethylene)hydrazino]thiazol-5-yl]acetic acid;hydrobromide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-phenyl-2-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]-5-thiazolyl]acetic acid;hydrobromide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-phenyl-2-[(2<I>Z</I>)-2-(pyridin-4-ylmethylidene)hydrazinyl]-1,3-thiazol-5-yl]acetic acid;hydrobromide

> <PUBCHEM_IUPAC_NAME>
2-[4-phenyl-2-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]-1,3-thiazol-5-yl]acetic acid;hydrobromide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-phenyl-2-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]-1,3-thiazol-5-yl]ethanoic acid;hydrobromide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-phenyl-2-[(N'Z)-N'-(4-pyridylmethylene)hydrazino]thiazol-5-yl]acetic acid;hydrobromide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H14N4O2S.BrH/c22-15(23)10-14-16(13-4-2-1-3-5-13)20-17(24-14)21-19-11-12-6-8-18-9-7-12;/h1-9,11H,10H2,(H,20,21)(H,22,23);1H/b19-11-;

> <PUBCHEM_IUPAC_INCHIKEY>
QLUCOJMJJGQMSE-XHFAFUTOSA-N

> <PUBCHEM_EXACT_MASS>
418.00991

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15BrN4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
419.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=C(SC(=N2)NN=CC3=CC=NC=C3)CC(=O)O.Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=C(SC(=N2)N/N=C\C3=CC=NC=C3)CC(=O)O.Br

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.00991

> <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>
1

> <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>
11  14  8
11  15  8
14  16  8
15  17  8
16  18  8
17  18  8
2  10  8
2  13  8
20  22  8
20  23  8
22  24  8
23  25  8
5  13  8
5  9  8
8  24  8
8  25  8
9  10  8

$$$$