55457962
  -OEChem-05072408512D

 52 54  0     0  0  0  0  0  0999 V2000
    4.6783    3.7688    0.0000 S   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
    9.7619    2.0981    0.0000 O   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
    8.2619    1.2320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.1594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9641    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
    2.0000    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4641    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
   12.2619   -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
   11.2619   -2.2320    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
   12.7619   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619   -3.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    1.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    1.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    3.1761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    3.5747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    2.3101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    2.7087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1793    0.1540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8695   -0.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.5841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.7741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.1541    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
   10.9519   -2.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3819   -1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4519   -3.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0719   -2.5611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7249   -1.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9519   -2.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988   -2.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7249   -4.2741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5719   -4.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7988   -3.6541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  2  0  0  0  0
  4 20  1  0  0  0  0
  4 27  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 35  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  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
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  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  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 16 19  1  0  0  0  0
 16 39  1  0  0  0  0
 17 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  2  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  2  3  0  0  0
 25 45  1  0  0  0  0
 26 28  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55457962

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
516

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQQAAAADAzh3gYyx7LIFAisAyVyVAKD+KBhKjhImLx+7JgPJqLksZ+HOCrk1hH66AeQwBAOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(2-methoxy-4-prop-1-enyl-phenoxy)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(2-methoxy-4-prop-1-enylphenoxy)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-(1,3-benzothiazol-2-yl)propyl]-2-(2-methoxy-4-prop-1-enylphenoxy)acetamide

> <PUBCHEM_IUPAC_NAME>
N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(2-methoxy-4-prop-1-enylphenoxy)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(2-methoxy-4-prop-1-enyl-phenoxy)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(2-methoxy-4-prop-1-enyl-phenoxy)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24N2O3S/c1-3-7-16-11-12-18(19(14-16)26-2)27-15-21(25)23-13-6-10-22-24-17-8-4-5-9-20(17)28-22/h3-5,7-9,11-12,14H,6,10,13,15H2,1-2H3,(H,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
YTNNZMLJVWIMEL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
396.15076381

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
396.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CC1=CC(=C(C=C1)OCC(=O)NCCCC2=NC3=CC=CC=C3S2)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC=CC1=CC(=C(C=C1)OCC(=O)NCCCC2=NC3=CC=CC=C3S2)OC

> <PUBCHEM_CACTVS_TPSA>
88.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.15076381

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  10  8
1  11  8
11  12  8
11  15  8
12  16  8
15  18  8
16  19  8
17  20  8
17  22  8
18  19  8
20  23  8
21  23  8
21  24  8
22  24  8
25  26  1
6  10  8
6  12  8

$$$$