40587986
  -OEChem-05112404582D

 45 47  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
    9.2619    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    0.3660    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
    6.7619    1.2320    0.0000 C   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
    7.7619    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
    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
    8.2619    0.3660    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
    9.7619   -0.5000    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
   10.7619   -0.5000    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
   10.7619   -2.2320    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
   11.2619   -3.0981    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
   12.2619   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -3.0981    0.0000 C   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
    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
    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
    9.1793   -0.7121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8695   -1.1106    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
   12.5719   -0.8291    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
   13.3819   -2.2320    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
    8.7249   -2.7881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9519   -3.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988   -3.4081    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 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  2  0  0  0  0
  4 21  1  0  0  0  0
  4 26  1  0  0  0  0
  5 18  2  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 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 14 19  1  0  0  0  0
 14 33  1  0  0  0  0
 15 20  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  2  0  0  0  0
 24 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>
40587986

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
486

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADAyh3gIyz7IIFAisA6TyTAKD+KBlKjhImD12bNgMJrbktZ+GMWhk4BHo6YfY2aKOAAAAAAAIAQAAAAAAABACAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(1,3-benzothiazol-2-yl)butyric acid [2-keto-2-(2-methoxyphenyl)ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H19NO4S/c1-24-17-9-4-2-7-14(17)16(22)13-25-20(23)12-6-11-19-21-15-8-3-5-10-18(15)26-19/h2-5,7-10H,6,11-13H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
PJIAKDLNMVWDNI-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>
COC1=CC=CC=C1C(=O)COC(=O)CCCC2=NC3=CC=CC=C3S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1C(=O)COC(=O)CCCC2=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  11  8
11  12  8
11  14  8
12  15  8
14  19  8
15  20  8
17  21  8
17  22  8
19  20  8
21  23  8
22  24  8
23  25  8
24  25  8
6  10  8
6  12  8

$$$$