3790826
  -OEChem-05102404492D

 50 53  0     1  0  0  0  0  0999 V2000
    8.1078   -2.5541    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    0.3202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    2.0754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7541   -1.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9597    0.1639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210   -1.4351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4415   -0.9709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.4845    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -0.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    1.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995   -1.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3084   -1.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2212   -1.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1022   -2.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0312   -1.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3240   -0.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9441   -1.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0469   -0.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2369    0.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6513   -2.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0625    1.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729   -0.9239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3069   -1.8965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.4898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5178   -2.9079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9675   -2.2641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8218    0.2972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    3.3571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.1302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    2.2833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3006    0.9587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.3571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.2833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0346   -2.7565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5876   -3.4369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2680   -2.8839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6792    1.0949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1263    1.7753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4458    1.2224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 21  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  1  0  0  0  0
  3 25  1  0  0  0  0
  4 16  1  0  0  0  0
  4 28  1  0  0  0  0
  5 15  2  0  0  0  0
  6 24  1  0  0  0  0
  6 29  1  0  0  0  0
  7 26  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 33  1  0  0  0  0
  9 18  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 32  1  0  0  0  0
 16 17  1  0  0  0  0
 17 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 35  1  0  0  0  0
 22 24  1  0  0  0  0
 22 36  1  0  0  0  0
 23 27  2  0  0  0  0
 23 37  1  0  0  0  0
 24 26  2  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 27  1  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3790826

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
598

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAEgB0AAAHgQQAAAADAzl3gazn5LIFAisAyTybACC+KllKjkJiLU+rNmNJ7akvRuOMWpt4BMKqSf++L+OoAABAAAYQABAAAIAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[[4-(3,4-dimethoxyphenyl)thiazol-2-yl]amino]-6,7-dimethoxy-3H-isobenzofuran-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[4-(3,4-dimethoxyphenyl)-2-thiazolyl]amino]-6,7-dimethoxy-3H-isobenzofuran-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-6,7-dimethoxy-3<I>H</I>-2-benzofuran-1-one

> <PUBCHEM_IUPAC_NAME>
3-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-6,7-dimethoxy-3H-2-benzofuran-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-6,7-dimethoxy-3H-2-benzofuran-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[[4-(3,4-dimethoxyphenyl)thiazol-2-yl]amino]-6,7-dimethoxy-phthalide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20N2O6S/c1-25-14-7-5-11(9-16(14)27-3)13-10-30-21(22-13)23-19-12-6-8-15(26-2)18(28-4)17(12)20(24)29-19/h5-10,19H,1-4H3,(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
PLJVQWKFBFPDFI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
428.10420754

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20N2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
428.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2=CSC(=N2)NC3C4=C(C(=C(C=C4)OC)OC)C(=O)O3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2=CSC(=N2)NC3C4=C(C(=C(C=C4)OC)OC)C(=O)O3)OC

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.10420754

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
1  18  8
1  21  8
11  12  8
11  14  8
12  13  8
13  16  8
14  17  8
16  17  8
19  21  8
20  22  8
20  23  8
22  24  8
23  27  8
24  26  8
26  27  8
10  8  3
9  18  8
9  19  8

$$$$