4084210
  -OEChem-05211317412D

 59 61  0     1  0  0  0  0  0999 V2000
    3.7891    2.6128    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5661    1.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    2.6128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7465    3.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7955    3.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0524    2.6639    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1013    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6976    2.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0556    3.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4375    2.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2603    1.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    2.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0981    3.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    3.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0866    3.8804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3069    3.7147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8608    2.4012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3924    3.5203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6127    3.3546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5060    2.1253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2873    2.5234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8892    3.3046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6452    3.7834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2472    4.5647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4659    4.1666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8479    2.2645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2459    1.4833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0272    1.8813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6538    1.5568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3892    1.0793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8667    1.8146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3554    1.6391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7045    3.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0333    4.1804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629    4.1804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    3.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.8350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  2  0  0  0  0
  3 20  1  0  0  0  0
  3 23  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 31  1  0  0  0  0
  8 13  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 14 17  1  0  0  0  0
 14 46  1  0  0  0  0
 15 16  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 51  1  0  0  0  0
 19 21  2  0  0  0  0
 19 52  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 55  1  0  0  0  0
 25 27  2  0  0  0  0
 25 56  1  0  0  0  0
 26 28  2  0  0  0  0
 26 57  1  0  0  0  0
 27 28  1  0  0  0  0
 27 58  1  0  0  0  0
 28 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4084210

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
497

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgQAAAAADwTF2ASyBoMABAiIAiFSEACCCABgIBAIiAEODIgMJjKksRuGOCjkxhGoqAe4yBAPAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,5,5-trimethyl-1-[2-(3-phenoxyphenyl)thiazolidin-3-yl]hexan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3,5,5-trimethyl-1-[2-(3-phenoxyphenyl)-3-thiazolidinyl]-1-hexanone

> <PUBCHEM_IUPAC_NAME>
3,5,5-trimethyl-1-[2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]hexan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,5,5-trimethyl-1-[2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]hexan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,5,5-trimethyl-1-[2-(3-phenoxyphenyl)thiazolidin-3-yl]hexan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H31NO2S/c1-18(17-24(2,3)4)15-22(26)25-13-14-28-23(25)19-9-8-12-21(16-19)27-20-10-6-5-7-11-20/h5-12,16,18,23H,13-15,17H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
VWWBQAOWYUYAPW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.3

> <PUBCHEM_EXACT_MASS>
397.20755

> <PUBCHEM_MOLECULAR_FORMULA>
C24H31NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
397.57344

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC(=O)N1CCSC1C2=CC(=CC=C2)OC3=CC=CC=C3)CC(C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CC(=O)N1CCSC1C2=CC(=CC=C2)OC3=CC=CC=C3)CC(C)(C)C

> <PUBCHEM_CACTVS_TPSA>
54.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
397.20755

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
14  46  3
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
7  31  3

$$$$