46255296
  -OEChem-04162403562D

 57 59  0     0  0  0  0  0  0999 V2000
    8.3292    1.4537    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    5.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2206   -0.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2247    2.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4338    0.4591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1537    3.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4115   -4.7897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    3.5671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524    2.0536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6025   -0.2019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    3.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    4.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    2.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    5.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    2.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3347    1.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3238    1.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7469    2.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9115    0.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    0.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4115   -0.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4993    1.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4115   -1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5455   -2.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2776   -2.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5455   -3.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2776   -3.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4115   -3.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5455   -5.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305    3.1908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587    2.8666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5030    4.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4197    4.9267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128    2.4863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3410    2.1621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    4.6183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    3.8256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585    5.5615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2304    5.8857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7219    3.1344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9937    3.4586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7774    1.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5056    0.7531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    1.4872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8810    1.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1529    2.1542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0009    1.1938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8637    2.0598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977    1.9226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0086   -1.9797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8145   -1.9797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0086   -3.5997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8145   -3.5997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2355   -4.7527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0086   -5.5997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8555   -5.8266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  6 19  2  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 45  1  0  0  0  0
 10 20  1  0  0  0  0
 10 22  2  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 20 21  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  2  0  0  0  0
 26 52  1  0  0  0  0
 27 29  2  0  0  0  0
 27 53  1  0  0  0  0
 28 29  1  0  0  0  0
 28 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46255296

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
641

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgQQAAAADAzl3gayhpPIFEqoA6VyVHTCiCAvYDAImKG/TNgOZrLktTufOSjk1hH4qYeY/C7OIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[2-(4-methoxyphenyl)-5-methyl-oxazol-4-yl]methylsulfonyl]-N-(2-morpholinoethyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-(4-methoxyphenyl)-5-methyl-4-oxazolyl]methylsulfonyl]-N-[2-(4-morpholinyl)ethyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-<I>N</I>-(2-morpholin-4-ylethyl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-(2-morpholin-4-ylethyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-(2-morpholin-4-ylethyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[2-(4-methoxyphenyl)-5-methyl-oxazol-4-yl]methylsulfonyl]-N-(2-morpholinoethyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H27N3O6S/c1-15-18(22-20(29-15)16-3-5-17(27-2)6-4-16)13-30(25,26)14-19(24)21-7-8-23-9-11-28-12-10-23/h3-6H,7-14H2,1-2H3,(H,21,24)

> <PUBCHEM_IUPAC_INCHIKEY>
KJHGWTMMMXQWPQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
437.16205676

> <PUBCHEM_MOLECULAR_FORMULA>
C20H27N3O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
437.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(N=C(O1)C2=CC=C(C=C2)OC)CS(=O)(=O)CC(=O)NCCN3CCOCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(N=C(O1)C2=CC=C(C=C2)OC)CS(=O)(=O)CC(=O)NCCN3CCOCC3

> <PUBCHEM_CACTVS_TPSA>
119

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
437.16205676

> <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  20  8
10  22  8
20  21  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
3  21  8
3  22  8

$$$$