61700204
  -OEChem-04232418462D

 34 36  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
    6.7619    0.6345    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   -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
    8.2619   -1.9636    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
    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
    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
    4.7619   -1.0976    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
    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
    8.0719    1.1714    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
    4.2249   -0.7876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4519   -1.6345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988   -1.4076    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  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  2  0  0  0  0
  5 11  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61700204

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
318

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQQAAAADAzB3gYyx7JIFAikAyRiRACD+KBhKjhImLw27JgNJqLksZuMMCpkwBFK6Aew0BAOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14N2O2S/c1-18-13-8-10(9-16)6-7-12(13)19-15-17-11-4-2-3-5-14(11)20-15/h2-8H,9,16H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
YUODVXVMTUGXFN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
286.07759887

> <PUBCHEM_MOLECULAR_FORMULA>
C15H14N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
286.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)CN)OC2=NC3=CC=CC=C3S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)CN)OC2=NC3=CC=CC=C3S2

> <PUBCHEM_CACTVS_TPSA>
85.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.07759887

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  12  8
13  14  8
13  16  8
14  17  8
16  18  8
17  19  8
18  19  8
4  14  8
4  15  8
6  10  8
6  9  8
7  12  8
7  8  8
8  9  8

$$$$