3140303
  -OEChem-04262405102D

 57 60  0     1  0  0  0  0  0999 V2000
   10.0901   -3.6924    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8743   -2.2606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8619   -1.7240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8619   -3.3335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6359   -1.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    1.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4515   -2.0287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3689   -3.2312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1711    0.6433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5380   -1.6220    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3301   -0.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3176   -1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8689   -2.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3470   -3.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1836   -2.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3790   -0.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9621   -4.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0496   -1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1836   -3.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9156   -2.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9156   -3.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0496   -3.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2200    0.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4455   -2.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4769    0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0121    1.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5258    0.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3179    1.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    2.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    3.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0198   -1.2318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9497   -0.6222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4164   -0.0299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7161   -1.0538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9190   -1.0538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3957   -3.8925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7099   -4.7111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5285   -4.3969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0496   -0.9087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6466   -3.3387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6319    1.0582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0496   -4.1487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9063   -2.9434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9063   -2.1140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6058   -0.3232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4729    2.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0651    0.1774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322    2.8460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786    2.8792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2453    3.4715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883    3.1449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    2.5526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    4.2736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    4.7512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936    4.0158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 13  2  0  0  0  0
  3 20  1  0  0  0  0
  3 24  1  0  0  0  0
  4 21  1  0  0  0  0
  4 24  1  0  0  0  0
  5 16  2  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  9 16  1  0  0  0  0
  9 23  1  0  0  0  0
  9 43  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 11 16  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  2  0  0  0  0
 19 42  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  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
 26 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 29  2  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
 30 31  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 32  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3140303

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
699

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAEgBQAAAHgQQAAAADCzhmAczzoPABACMAiVSUACCCAAhIggIiAGO7IidZjrE8bu2OCrs1xPO6Ae10BIOIEABAAAAQABAgAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-oxo-2-thioxo-imidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-oxo-2-sulfanylidene-4-imidazolidinyl]-N-(4-propoxyphenyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-<I>N</I>-(4-propoxyphenyl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-[3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-oxidanylidene-2-sulfanylidene-imidazolidin-4-yl]-N-(4-propoxyphenyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(5-keto-1-methyl-3-piperonyl-2-thioxo-imidazolidin-4-yl)-N-(4-propoxyphenyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25N3O5S/c1-3-10-29-17-7-5-16(6-8-17)24-21(27)12-18-22(28)25(2)23(32)26(18)13-15-4-9-19-20(11-15)31-14-30-19/h4-9,11,18H,3,10,12-14H2,1-2H3,(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
LHAYGBIUFLNHHL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
455.15149208

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
455.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCOC1=CC=C(C=C1)NC(=O)CC2C(=O)N(C(=S)N2CC3=CC4=C(C=C3)OCO4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCOC1=CC=C(C=C1)NC(=O)CC2C(=O)N(C(=S)N2CC3=CC4=C(C=C3)OCO4)C

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
455.15149208

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  11  3
15  18  8
15  19  8
18  20  8
19  22  8
20  21  8
21  22  8
23  25  8
23  26  8
25  27  8
26  28  8
27  29  8
28  29  8

$$$$