61702819
  -OEChem-05072408462D

 37 39  0     0  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
    6.2619    1.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -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
    9.2619   -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  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.2315    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
    6.7619   -1.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.2315    0.0000 C   0  0  0  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
    8.2619   -1.9636    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
    5.2619    1.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -1.0976    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
    5.2619   -1.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.6345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819   -0.2315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    1.1714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793   -2.1756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -2.5742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -0.6990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -1.4961    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
    9.5719   -2.5005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -1.4266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7249   -2.2736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5719   -2.5005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988   -1.6536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  2  0  0  0  0
  5 12  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 16 21  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61702819

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
331

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQQAAAADAzh3gYyx7JIFAikAyRiRACD+KBhKjhImLw27JgNJqLksZuOOCrkwBFK6Aew0BAOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-(1,3-benzothiazol-2-yloxy)-3-ethoxy-phenyl]methanamine

> <PUBCHEM_IUPAC_CAS_NAME>
[4-(1,3-benzothiazol-2-yloxy)-3-ethoxyphenyl]methanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-(1,3-benzothiazol-2-yloxy)-3-ethoxyphenyl]methanamine

> <PUBCHEM_IUPAC_NAME>
[4-(1,3-benzothiazol-2-yloxy)-3-ethoxyphenyl]methanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-(1,3-benzothiazol-2-yloxy)-3-ethoxy-phenyl]methanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-(1,3-benzothiazol-2-yloxy)-3-ethoxy-benzyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16N2O2S/c1-2-19-14-9-11(10-17)7-8-13(14)20-16-18-12-5-3-4-6-15(12)21-16/h3-9H,2,10,17H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
FREMGOVPZXDCNW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
300.09324893

> <PUBCHEM_MOLECULAR_FORMULA>
C16H16N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
300.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C(C=CC(=C1)CN)OC2=NC3=CC=CC=C3S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C(C=CC(=C1)CN)OC2=NC3=CC=CC=C3S2

> <PUBCHEM_CACTVS_TPSA>
85.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.09324893

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  13  8
1  15  8
10  11  8
13  14  8
13  17  8
14  18  8
17  19  8
18  20  8
19  20  8
4  14  8
4  15  8
6  10  8
6  9  8
7  8  8
7  9  8
8  11  8

$$$$