55462691
  -OEChem-04232418202D

 54 56  0     1  0  0  0  0  0999 V2000
    4.6783    2.0368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.3660    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6783    0.4273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    0.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    0.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    1.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    1.8426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445   -0.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542    0.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519   -2.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -2.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3445   -1.1540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6542   -0.7554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9519   -2.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7988    0.9221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5719    1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7249    1.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5719   -2.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5719   -1.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3 39  1  0  0  0  0
  4 16  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  2  0  0  0  0
 15 22  2  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 23  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 24  1  0  0  0  0
 21 43  1  0  0  0  0
 22 25  1  0  0  0  0
 22 44  1  0  0  0  0
 23 26  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  2  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 28  2  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55462691

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
481

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQACAAADBzh3gYyx7MIFgikAyRiRACD+KBhKjhImDw+7JgPdqLksZuWOCrmwBH76AeQwLAOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-allyl-2-methoxy-phenoxy)-3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propan-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-3-(2-methoxy-4-prop-2-enylphenoxy)-2-propanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol

> <PUBCHEM_IUPAC_NAME>
1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-3-(2-methoxy-4-prop-2-enyl-phenoxy)propan-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-allyl-2-methoxy-phenoxy)-3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propan-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26N2O3S/c1-4-7-16-10-11-19(20(12-16)26-3)27-15-17(25)13-24(2)14-22-23-18-8-5-6-9-21(18)28-22/h4-6,8-12,17,25H,1,7,13-15H2,2-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
LASKSCOFILLVSE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
398.16641387

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
398.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CC1=NC2=CC=CC=C2S1)CC(COC3=C(C=C(C=C3)CC=C)OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CC1=NC2=CC=CC=C2S1)CC(COC3=C(C=C(C=C3)CC=C)OC)O

> <PUBCHEM_CACTVS_TPSA>
83.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.16641387

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  12  8
1  14  8
13  16  8
13  18  8
14  15  8
14  21  8
15  22  8
16  19  8
17  19  8
17  20  8
18  20  8
21  24  8
22  25  8
24  25  8
8  3  3
6  12  8
6  15  8

$$$$