68352948
  -OEChem-05142404202D

 33 35  0     1  0  0  0  0  0999 V2000
    4.6783    1.8722    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.2628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.5306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.6645    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2619    1.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.3355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    2.4705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8819   -0.6645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    1.0675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    2.4705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.8775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2988   -0.1085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0719    0.7384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2249    0.5115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819   -1.5306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -2.0675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 20  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 19  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68352948

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
302

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQQAAAADAzh3gYyx7JIFAikAyRiRACD+KBhKjhImLw2bJkMJqLksZuOOCjk0BHo6AewwBAOAAABAAAAAQAAAAIAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[3-(1,3-benzothiazol-2-yl)phenoxy]ethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
1-[3-(1,3-benzothiazol-2-yl)phenoxy]ethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[3-(1,3-benzothiazol-2-yl)phenoxy]ethanamine

> <PUBCHEM_IUPAC_NAME>
1-[3-(1,3-benzothiazol-2-yl)phenoxy]ethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[3-(1,3-benzothiazol-2-yl)phenoxy]ethanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[3-(1,3-benzothiazol-2-yl)phenoxy]ethylamine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14N2OS/c1-10(16)18-12-6-4-5-11(9-12)15-17-13-7-2-3-8-14(13)19-15/h2-10H,16H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
FUVKFIDMHYPOFJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.8

> <PUBCHEM_EXACT_MASS>
270.08268425

> <PUBCHEM_MOLECULAR_FORMULA>
C15H14N2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
270.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(N)OC1=CC=CC(=C1)C2=NC3=CC=CC=C3S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(N)OC1=CC=CC(=C1)C2=NC3=CC=CC=C3S2

> <PUBCHEM_CACTVS_TPSA>
76.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
270.08268425

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1  6  8
1  7  8
11  14  8
13  14  8
15  17  8
16  18  8
17  18  8
3  6  8
3  8  8
12  4  3
5  10  8
5  11  8
7  15  8
7  8  8
8  16  8
9  10  8
9  13  8

$$$$