6603372
  -OEChem-05062416522D

 42 44  0     0  0  0  0  0  0999 V2000
    4.3392    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5069    5.4542    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6339    4.9225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6339    3.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2634    8.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9850    6.1123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    7.2338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0896    5.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9556    4.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282    6.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0069    6.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8216    5.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6877    4.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    4.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9556    3.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6877    3.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5203    7.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8216    3.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2175    4.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056    7.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179    6.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989    8.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0233    6.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044    8.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166    7.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0568    6.2557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3030    7.0137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8216    5.7378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0471    4.1046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4187    3.3078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1917    8.2854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9454    7.5274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8216    2.4978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    3.7031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.5325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1345    9.0352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700    5.9629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5633    8.7535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6589    6.1322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522    8.9228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3392    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 42  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5 17  1  0  0  0  0
  5 36  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 18  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6603372

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
505

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAEAAAAAAAAAAAAAAAASIAAAAwYAAAAAAAAEgBQAAAHgQACAAADAzl2AexzoMABgigAiRCZACCGAFgIgAJiAAO7IgfNiKEuZukMCpkwBGe6Aew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-(1,3-benzodioxol-5-yl)-2-phenylimino-thiazol-3-yl]ethanol;hydrobromide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(1,3-benzodioxol-5-yl)-2-phenylimino-3-thiazolyl]ethanol;hydrobromide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-(1,3-benzodioxol-5-yl)-2-phenylimino-1,3-thiazol-3-yl]ethanol;hydrobromide

> <PUBCHEM_IUPAC_NAME>
2-[4-(1,3-benzodioxol-5-yl)-2-phenylimino-1,3-thiazol-3-yl]ethanol;hydrobromide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-(1,3-benzodioxol-5-yl)-2-phenylimino-1,3-thiazol-3-yl]ethanol;hydrobromide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-(1,3-benzodioxol-5-yl)-2-phenylimino-4-thiazolin-3-yl]ethanol;hydrobromide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16N2O3S.BrH/c21-9-8-20-15(13-6-7-16-17(10-13)23-12-22-16)11-24-18(20)19-14-4-2-1-3-5-14;/h1-7,10-11,21H,8-9,12H2;1H

> <PUBCHEM_IUPAC_INCHIKEY>
MLGIAFLAUYFVIV-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
420.01433

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17BrN2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
421.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1OC2=C(O1)C=C(C=C2)C3=CSC(=NC4=CC=CC=C4)N3CCO.Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1OC2=C(O1)C=C(C=C2)C3=CSC(=NC4=CC=CC=C4)N3CCO.Br

> <PUBCHEM_CACTVS_TPSA>
79.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.01433

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  8
13  16  8
15  18  8
16  18  8
2  11  8
2  14  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
6  11  8
6  8  8
8  14  8
9  12  8
9  15  8

$$$$