52722167
  -OEChem-05082417072D

 44 46  0     0  0  0  0  0  0999 V2000
    4.6783    2.9028    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    1.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.2933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    2.3101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    2.7087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    1.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    0.6215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    1.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    1.8426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1419   -2.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3819   -2.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519   -3.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -3.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3819   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 25  1  0  0  0  0
  4 17  2  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  2  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  2  0  0  0  0
 17 20  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52722167

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
456

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADAyh3gIyz7IIFAisAyTyTACD+KBhKjhImDw2bNgMJqLksZuGMChkwBHo6YewwCAOAAAAAAAIAQAAAAAAABACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(1,3-benzothiazol-2-yl)propyl (E)-3-(2-methoxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(2-methoxyphenyl)-2-propenoic acid 3-(1,3-benzothiazol-2-yl)propyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(1,3-benzothiazol-2-yl)propyl (<I>E</I>)-3-(2-methoxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_NAME>
3-(1,3-benzothiazol-2-yl)propyl (E)-3-(2-methoxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(1,3-benzothiazol-2-yl)propyl (E)-3-(2-methoxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(2-methoxyphenyl)acrylic acid 3-(1,3-benzothiazol-2-yl)propyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H19NO3S/c1-23-17-9-4-2-7-15(17)12-13-20(22)24-14-6-11-19-21-16-8-3-5-10-18(16)25-19/h2-5,7-10,12-13H,6,11,14H2,1H3/b13-12+

> <PUBCHEM_IUPAC_INCHIKEY>
VHUGRZNAWZWFIS-OUKQBFOZSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
353.10856464

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
353.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1C=CC(=O)OCCCC2=NC3=CC=CC=C3S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1/C=C/C(=O)OCCCC2=NC3=CC=CC=C3S2

> <PUBCHEM_CACTVS_TPSA>
76.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.10856464

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  10  8
1  8  8
10  11  8
10  12  8
11  13  8
12  14  8
13  15  8
14  15  8
16  18  8
16  21  8
18  22  8
21  23  8
22  24  8
23  24  8
5  11  8
5  8  8

$$$$