52998195
  -OEChem-04262403432D

 44 45  0     0  0  0  0  0  0999 V2000
    3.8920    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.4150    7.6588    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4608    6.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6197    8.0460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7240    6.7078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0028    8.4679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961    9.3814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9150    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060    6.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9150    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550    6.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4150    7.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7810    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0490    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1784   10.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1839   10.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7810    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0490    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9150    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    7.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5851    9.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7662   10.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771   11.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5796    9.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7607   10.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1674    9.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664    6.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4460    5.8513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3180    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6194    8.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3180    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9150    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2207    8.6708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5140   11.4613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3435   11.3561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249   11.6704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2107   10.8518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8318    8.5014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1251   11.2920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7840    9.8120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8920    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 44  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 20  1  0  0  0  0
  3 43  1  0  0  0  0
  4 20  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 31  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 20  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 19  2  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
 19 34  1  0  0  0  0
 21 24  1  0  0  0  0
 21 35  1  0  0  0  0
 22 25  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  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
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52998195

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
473

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgQYCAAADAiB3gAzmZJqEgisAyTybACS8KlhCDkMmDUwRJiIILLglRGEYAhkyANIyCe8yLCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-phenyl-2-[(2Z)-2-(1-phenylethylidene)hydrazino]thiazol-5-yl]acetic acid;hydrobromide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-phenyl-2-[(2Z)-2-(1-phenylethylidene)hydrazinyl]-5-thiazolyl]acetic acid;hydrobromide

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-phenyl-2-[(N'Z)-N'-(1-phenylethylidene)hydrazino]thiazol-5-yl]acetic acid;hydrobromide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17N3O2S.BrH/c1-13(14-8-4-2-5-9-14)21-22-19-20-18(15-10-6-3-7-11-15)16(25-19)12-17(23)24;/h2-11H,12H2,1H3,(H,20,22)(H,23,24);1H/b21-13-;

> <PUBCHEM_IUPAC_INCHIKEY>
RSTIELJEWKLKEL-GNWMQEPYSA-N

> <PUBCHEM_EXACT_MASS>
431.03031

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18BrN3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
432.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=NNC1=NC(=C(S1)CC(=O)O)C2=CC=CC=C2)C3=CC=CC=C3.Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=N/NC1=NC(=C(S1)CC(=O)O)C2=CC=CC=C2)/C3=CC=CC=C3.Br

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
431.03031

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
10  14  8
13  17  8
14  18  8
15  21  8
15  22  8
17  19  8
18  19  8
2  12  8
2  9  8
21  24  8
22  25  8
24  26  8
25  26  8
5  12  8
5  8  8
8  9  8

$$$$