42936960
  -OEChem-04252423342D

 50 53  0     1  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
    6.7619    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -3.0981    0.0000 O   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
    6.2619    2.9641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7619    2.0981    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7619    3.8301    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
    7.7619    3.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    2.9641    0.0000 C   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
    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
    6.2619   -0.5000    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
    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
    6.7619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -3.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -3.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519    3.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719    1.5611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    4.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    4.0422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    1.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    1.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    4.3671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    2.9641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -0.1015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -0.8985    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
    4.9519   -1.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -4.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419   -3.0981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519   -4.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7249   -4.2741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719   -4.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7988   -3.6541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  2  0  0  0  0
  4 22  2  0  0  0  0
  5 24  1  0  0  0  0
  5 29  1  0  0  0  0
  6 11  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 12 13  2  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 22  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  2  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 28  1  0  0  0  0
 26 45  1  0  0  0  0
 27 28  2  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42936960

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAFgB9AAAHgQAAAAADQyh3gIyz7IIFAisA6TyTAKD+KBlKjhImD12bNgMJrbktZ+GMWhk4BHo6Yf8yKCOgAAAAAAIAQAAAAAAABACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(2-methoxyphenyl)-2-oxo-ethyl] 6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
6-(1,3-benzothiazol-2-yl)-1-cyclohex-3-enecarboxylic acid [2-(2-methoxyphenyl)-2-oxoethyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-(2-methoxyphenyl)-2-oxoethyl] 6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
[2-(2-methoxyphenyl)-2-oxoethyl] 6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-(2-methoxyphenyl)-2-oxidanylidene-ethyl] 6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylic acid [2-keto-2-(2-methoxyphenyl)ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H21NO4S/c1-27-20-12-6-4-10-17(20)19(25)14-28-23(26)16-9-3-2-8-15(16)22-24-18-11-5-7-13-21(18)29-22/h2-7,10-13,15-16H,8-9,14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
HPLQYDQIHIZGRR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
407.11912932

> <PUBCHEM_MOLECULAR_FORMULA>
C23H21NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
407.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1C(=O)COC(=O)C2CC=CCC2C3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1C(=O)COC(=O)C2CC=CCC2C3=NC4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
93.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.11912932

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  11  8
1  15  8
15  16  8
15  18  8
16  19  8
18  20  8
19  21  8
20  21  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
6  11  8
6  16  8
7  11  3
8  14  3

$$$$