46237670
  -OEChem-06302402122D

 52 53  0     0  0  0  0  0  0999 V2000
    5.4641   -1.0600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -3.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -2.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -5.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -6.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    2.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    3.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  1  0  0  0  0
  4 24  1  0  0  0  0
  5 19  1  0  0  0  0
  5 25  1  0  0  0  0
  6 20  1  0  0  0  0
  6 26  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 28  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 29  3  0  0  0  0
 28 30  3  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46237670

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
592

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgQAAAAADASk2AKyBoAABAjIGiBSAAACCAAkIBAAiAEGCMgMJzKkNRqCOSClwBUoqYeK6DyOIAABCAAIAABAAAIQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
S-[(2,4,6-trimethoxyphenyl)methyl] 3,5-bis(prop-2-ynoxy)benzenecarbothioate

> <PUBCHEM_IUPAC_CAS_NAME>
3,5-bis(prop-2-ynoxy)benzenecarbothioic acid S-[(2,4,6-trimethoxyphenyl)methyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>S</I>-[(2,4,6-trimethoxyphenyl)methyl] 3,5-bis(prop-2-ynoxy)benzenecarbothioate

> <PUBCHEM_IUPAC_NAME>
S-[(2,4,6-trimethoxyphenyl)methyl] 3,5-bis(prop-2-ynoxy)benzenecarbothioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
S-[(2,4,6-trimethoxyphenyl)methyl] 3,5-bis(prop-2-ynoxy)benzenecarbothioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,5-dipropargyloxythiobenzoic acid S-(2,4,6-trimethoxybenzyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22O6S/c1-6-8-28-18-10-16(11-19(12-18)29-9-7-2)23(24)30-15-20-21(26-4)13-17(25-3)14-22(20)27-5/h1-2,10-14H,8-9,15H2,3-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
RBBXDZYNAHFJRT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
426.11370959

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
426.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C(C(=C1)OC)CSC(=O)C2=CC(=CC(=C2)OCC#C)OCC#C)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C(C(=C1)OC)CSC(=O)C2=CC(=CC(=C2)OCC#C)OCC#C)OC

> <PUBCHEM_CACTVS_TPSA>
88.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.11370959

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
10  12  8
11  13  8
12  14  8
13  14  8
15  17  8
15  18  8
17  20  8
18  19  8
19  21  8
20  21  8
8  10  8
8  11  8

$$$$
