40576885
  -OEChem-05122405172D

 45 47  0     0  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
    8.2619   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.2320    0.0000 O   0  0  0  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
    6.2619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.3660    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
    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
    7.7619    0.3660    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
   10.7619   -1.3660    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
    9.7619   -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
   11.2619   -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
   12.2619   -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
   14.2619   -2.2320    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
    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
    6.1793    0.1540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695   -0.2446    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
    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
    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
   10.9519    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
   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
   13.6793   -2.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3695   -2.8426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -2.8521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8819   -2.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -1.6120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 22  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  2  0  0  0  0
  5 17  2  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 13 18  1  0  0  0  0
 13 31  1  0  0  0  0
 14 19  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 23  1  0  0  0  0
 20 37  1  0  0  0  0
 21 24  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40576885

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
478

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADAyh3gIyz7IIFAisA6TyTAKD+KBlKjhImD12bNgMJrLktZ+GOSjkwBHo6Ye8zKDOIAAAAAAAAQBAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(4-ethoxyphenyl)-2-oxo-ethyl] 3-(1,3-benzothiazol-2-yl)propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-(1,3-benzothiazol-2-yl)propanoic acid [2-(4-ethoxyphenyl)-2-oxoethyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-(4-ethoxyphenyl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

> <PUBCHEM_IUPAC_NAME>
[2-(4-ethoxyphenyl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-(4-ethoxyphenyl)-2-oxidanylidene-ethyl] 3-(1,3-benzothiazol-2-yl)propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(1,3-benzothiazol-2-yl)propionic acid (2-keto-2-p-phenetyl-ethyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H19NO4S/c1-2-24-15-9-7-14(8-10-15)17(22)13-25-20(23)12-11-19-21-16-5-3-4-6-18(16)26-19/h3-10H,2,11-13H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
RSDCTQBOPPETPI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
369.10347926

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
369.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C=C1)C(=O)COC(=O)CCC2=NC3=CC=CC=C3S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C=C1)C(=O)COC(=O)CCC2=NC3=CC=CC=C3S2

> <PUBCHEM_CACTVS_TPSA>
93.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
369.10347926

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  10  8
1  9  8
10  11  8
10  13  8
11  14  8
13  18  8
14  19  8
15  20  8
15  21  8
18  19  8
20  23  8
21  24  8
22  23  8
22  24  8
6  11  8
6  9  8

$$$$