60492300
  -OEChem-05052423482D

 39 41  0     0  0  0  0  0  0999 V2000
    5.0981    1.3536    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6383    2.6149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    4.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    3.0761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    0.4025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9997    4.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0862    4.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    2.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8952    3.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4170    3.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    1.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    0.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6062    4.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1913    4.8682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3962    5.2222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846    5.0497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963    2.5093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    1.7166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967    0.2109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.3753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.9953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.1484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.2222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -5.2222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.9953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -4.1484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 19  1  0  0  0  0
  4 22  1  0  0  0  0
  5 20  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 21  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60492300

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
445

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAAABwAAAHgQAAAAADAzF3gayh5MIFAisAyVyVACC+KBhKjgIiDU+rJgNZrKksRuUMCpkxjGqqAe10LMOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[[4-(3,4-dimethoxyphenyl)thiazol-2-yl]methyl]pyrrolidine-2,5-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1-[[4-(3,4-dimethoxyphenyl)-2-thiazolyl]methyl]pyrrolidine-2,5-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-2,5-dione

> <PUBCHEM_IUPAC_NAME>
1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-2,5-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-2,5-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[[4-(3,4-dimethoxyphenyl)thiazol-2-yl]methyl]pyrrolidine-2,5-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16N2O4S/c1-21-12-4-3-10(7-13(12)22-2)11-9-23-14(17-11)8-18-15(19)5-6-16(18)20/h3-4,7,9H,5-6,8H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
DTKJBNNQEQQAPE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
332.08307817

> <PUBCHEM_MOLECULAR_FORMULA>
C16H16N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
332.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2=CSC(=N2)CN3C(=O)CCC3=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2=CSC(=N2)CN3C(=O)CCC3=O)OC

> <PUBCHEM_CACTVS_TPSA>
97

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.08307817

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
1  13  8
1  16  8
14  16  8
15  17  8
15  18  8
17  19  8
18  21  8
19  20  8
20  21  8
7  13  8
7  14  8

$$$$