55525784
  -OEChem-05112410292D

 58 60  0     1  0  0  0  0  0999 V2000
    4.6783    2.7383    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.2015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.5306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    0.2015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.5306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.0675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.1288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.2015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7619    1.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619   -1.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -1.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619   -2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619    1.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7619   -2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    2.1456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    2.5441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719   -0.3355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249    0.5115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519   -0.3355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988   -0.1085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2249   -0.3545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519   -1.2015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988   -0.9745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3445   -0.4525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542   -0.0540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.7435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4519   -2.9335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0719   -0.1276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0719   -2.9335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5719   -0.9936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4519   -2.9335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988    0.7575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0719    1.6044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2249    1.3775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7619   -3.0166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3819   -2.3966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7619   -1.7766    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 19  1  0  0  0  0
  3 11  2  0  0  0  0
  4 20  1  0  0  0  0
  4 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 31  1  0  0  0  0
  6 19  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  1  0  0  0  0
 17 42  1  0  0  0  0
 18 22  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  2  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 30  2  0  0  0  0
 29 51  1  0  0  0  0
 30 32  1  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55525784

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
660

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADBzh3gYyz7MIFAisAyXyXAKD+KBhKjhImD1+7JgPZqLksZ+XOCrkxhH66AeQwBAOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-methyl-2-oxo-ethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetic acid [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-methoxy-4-[(<I>E</I>)-prop-1-enyl]phenoxy]acetate

> <PUBCHEM_IUPAC_NAME>
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetic acid [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-keto-1-methyl-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H26N2O5S/c1-5-8-17-11-12-19(20(13-17)29-4)30-15-23(27)31-16(2)24(28)26(3)14-22-25-18-9-6-7-10-21(18)32-22/h5-13,16H,14-15H2,1-4H3/b8-5+

> <PUBCHEM_IUPAC_INCHIKEY>
KBOYJDLBJGZEOL-VMPITWQZSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
454.15624311

> <PUBCHEM_MOLECULAR_FORMULA>
C24H26N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
454.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CC1=CC(=C(C=C1)OCC(=O)OC(C)C(=O)N(C)CC2=NC3=CC=CC=C3S2)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C/C1=CC(=C(C=C1)OCC(=O)OC(C)C(=O)N(C)CC2=NC3=CC=CC=C3S2)OC

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
454.15624311

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  12  8
1  14  8
10  16  3
14  15  8
14  17  8
15  18  8
17  21  8
18  22  8
21  22  8
23  24  8
23  26  8
24  27  8
25  27  8
25  28  8
26  28  8
8  12  8
8  15  8

$$$$