68353022
  -OEChem-04262416302D

 43 45  0     1  0  0  0  0  0999 V2000
    4.6783   -1.1288    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.2015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.3966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.7383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.6645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2619    1.5306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7619    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    1.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519    0.1276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719    2.0675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.2845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1419    0.6645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.0445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.9106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8819    1.5306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    2.1506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.5306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    2.9335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1419    2.3966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -3.3365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -3.3365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2249   -3.1096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0719   -3.3365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2988   -2.4896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  6  2  1  1  0  0  0
  2 10  1  0  0  0  0
  3 13  1  0  0  0  0
  3 23  1  0  0  0  0
  7  4  1  6  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5 14  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68353022

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
384

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQQAAAADDzh3gYyx7JIFAikAyRiRACD+KBhKjhImLw27JgPJqLksZuHOCrk0BHq6Aew0BIOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S)-3-[5-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]butan-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S)-3-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]-2-butanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>S</I>)-3-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butan-2-amine

> <PUBCHEM_IUPAC_NAME>
(2R,3S)-3-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butan-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S)-3-[5-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]butan-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(1R,2S)-2-[5-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]-1-methyl-propyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20N2O2S/c1-11(19)12(2)22-16-10-13(8-9-15(16)21-3)18-20-14-6-4-5-7-17(14)23-18/h4-12H,19H2,1-3H3/t11-,12+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OITAIVTTXVIMRN-NEPJUHHUSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
328.12454906

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
328.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]([C@H](C)OC1=C(C=CC(=C1)C2=NC3=CC=CC=C3S2)OC)N

> <PUBCHEM_CACTVS_TPSA>
85.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.12454906

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1  14  8
1  17  8
10  12  8
10  13  8
11  12  8
11  15  8
13  16  8
15  16  8
17  18  8
17  19  8
18  20  8
19  21  8
6  2  5
20  22  8
21  22  8
7  4  6
5  14  8
5  18  8

$$$$