68353012
  -OEChem-05092402112D

 41 43  0     0  0  0  0  0  0999 V2000
    4.6783    0.3717    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.2377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7249   -1.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9519   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988   -2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7249   -2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5719   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7988   -1.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988    2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519    2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2249    1.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8819   -0.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519    0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  2  0  0  0  0
  4 12  1  0  0  0  0
  5 20  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68353012

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
443

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQQAAAADAyB3gIyx7JIFAikAyRiRACD+KBhKjhImDw27JgNJqLksZuGOCrk0BHq6Aew0BIOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-3-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]but-2-en-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-3-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]-2-buten-2-amine

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-3-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]but-2-en-2-amine

> <PUBCHEM_IUPAC_NAME>
(Z)-3-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]but-2-en-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-3-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]but-2-en-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(Z)-2-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]-1-methyl-prop-1-enyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18N2O2S/c1-11(19)12(2)22-15-9-8-13(10-16(15)21-3)18-20-14-6-4-5-7-17(14)23-18/h4-10H,19H2,1-3H3/b12-11-

> <PUBCHEM_IUPAC_INCHIKEY>
SNXYULCBFYWRON-QXMHVHEDSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
326.10889899

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
326.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=C(\C)/OC1=C(C=C(C=C1)C2=NC3=CC=CC=C3S2)OC)/N

> <PUBCHEM_CACTVS_TPSA>
85.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.10889899

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  7  8
11  12  8
11  15  8
12  16  8
13  14  8
15  18  8
16  19  8
18  19  8
4  12  8
4  7  8
6  13  8
6  8  8
8  10  8
9  10  8
9  14  8

$$$$