77999
  -OEChem-05102415372D

 44 46  0     1  0  0  0  0  0999 V2000
    6.3776    3.4588    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    5.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    4.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6344    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.5468    5.0680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.8656    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    3.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    4.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4966    3.2464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    3.9482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    3.2579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.7170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.0268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.1756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.5518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.2421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.5556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7990    5.6344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.5975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.6714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.4444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.4444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.2544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  2  0  0  0  0
  4 19  2  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 37  1  0  0  0  0
  7 20  1  0  0  0  0
  7 24  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  1  0  0  0  0
 13 31  1  0  0  0  0
 14 18  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 20 22  2  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
77999

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
469

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgQQAAAADATl2ga/tpPIFAioAjN3dACCiClxIjAJ2CE+bJiOJvLkuZuHOCjs1DPY6CeYyKCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
YASAKCUCGLMORW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
357.11471265

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
357.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=CC=CC=N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=CC=CC=N3

> <PUBCHEM_CACTVS_TPSA>
96.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
357.11471265

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
10  14  8
13  17  8
14  18  8
16  17  8
16  18  8
20  22  8
22  23  8
23  25  8
24  25  8
7  20  8
7  24  8
8  9  3

$$$$