4829
  -OEChem-09272320462D

 45 47  0     1  0  0  0  0  0999 V2000
    8.1097    3.2088    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5575    5.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7734    3.8475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2788    4.8180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.6156    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    3.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3007    4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    3.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2406    2.7668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    3.6982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    3.0079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.9256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.9256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.9670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.2768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.8018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -1.4921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.3056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.3056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5310    5.3844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.1944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.8018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -4.4921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.5744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -5.3844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.0044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -5.3844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  2  0  0  0  0
  4 19  2  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  5 37  1  0  0  0  0
  6 18  2  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 29  1  0  0  0  0
 12 17  2  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 25  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
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4829

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
466

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgQQAAAADAzl3ga+hpLIFAioAzV3VACCiCBxIjAI2CE+bJgMJvLksZuGOCjm1DHI6AeYyOCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[[4-[2-(5-ethyl-2-pyridyl)ethoxy]phenyl]methyl]thiazolidine-2,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]thiazolidine-2,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

> <PUBCHEM_IUPAC_NAME>
5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[4-[2-(5-ethyl-2-pyridyl)ethoxy]benzyl]thiazolidine-2,4-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
HYAFETHFCAUJAY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
356.11946368

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
356.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3

> <PUBCHEM_CACTVS_TPSA>
93.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.11946368

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  16  8
12  17  8
14  16  8
14  17  8
18  21  8
20  23  8
20  24  8
21  23  8
6  18  8
6  24  8
7  26  3
9  11  8
9  12  8

$$$$