68352946
  -OEChem-05102421042D

 39 41  0     1  0  0  0  0  0999 V2000
    4.6783    2.3052    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.9636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.0976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7619    0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    1.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519   -1.6345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695   -0.4870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -0.8855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    0.0976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    2.9035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    2.9035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249   -1.6536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519   -2.5005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988   -2.2736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.8805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8819    1.5005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    2.1205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -2.5005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819   -1.9636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.3105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3 11  2  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68352946

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
341

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQQAAAADAzh3gYyx7JIFAikAyRiRACD+KBhKjhImLw2bJkMJqLksZuOOCjk0BHo6AewwDAOQAABAAAIAQCAAAIAABACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[5-(1,3-benzothiazol-2-yl)-2-methyl-phenoxy]propan-1-amine

> <PUBCHEM_IUPAC_CAS_NAME>
1-[5-(1,3-benzothiazol-2-yl)-2-methylphenoxy]-1-propanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[5-(1,3-benzothiazol-2-yl)-2-methylphenoxy]propan-1-amine

> <PUBCHEM_IUPAC_NAME>
1-[5-(1,3-benzothiazol-2-yl)-2-methylphenoxy]propan-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[5-(1,3-benzothiazol-2-yl)-2-methyl-phenoxy]propan-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[5-(1,3-benzothiazol-2-yl)-2-methyl-phenoxy]propylamine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18N2OS/c1-3-16(18)20-14-10-12(9-8-11(14)2)17-19-13-6-4-5-7-15(13)21-17/h4-10,16H,3,18H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
RYZKKHSCZGNDBS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.7

> <PUBCHEM_EXACT_MASS>
298.11398438

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18N2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
298.4

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

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

> <PUBCHEM_CACTVS_TPSA>
76.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
298.11398438

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  11  8
1  14  8
12  13  8
14  15  8
14  18  8
15  19  8
18  20  8
19  21  8
20  21  8
3  11  8
3  15  8
5  4  3
6  10  8
6  8  8
7  10  8
7  12  8
8  13  8

$$$$