2864614
  -OEChem-04262420122D

 42 45  0     1  0  0  0  0  0999 V2000
    8.1078   -2.6872    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    0.1872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    1.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210   -1.5681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4415   -1.1039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.6176    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -0.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    0.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995   -1.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3084   -1.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2212   -1.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1022   -2.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3240   -0.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0312   -1.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2369    0.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9441   -1.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0469   -0.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729   -1.0569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3069   -2.0296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.6228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5178   -3.0409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    3.2241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.9972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    2.1502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8218    0.1642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9675   -2.3972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.2241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.1502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3006    0.8256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4463   -1.7357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6128   -0.1243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  1  0  0  0  0
  3 20  1  0  0  0  0
  4 14  1  0  0  0  0
  4 23  1  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 29  1  0  0  0  0
  7 16  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 28  1  0  0  0  0
 14 15  1  0  0  0  0
 15 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 24  1  0  0  0  0
 21 35  1  0  0  0  0
 22 25  2  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
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2864614

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
502

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAEgB0AAAHgQQAAAADAzl3gazn5LIFAisAyTybACC+KllKjkJiLU+rNmNJ7akvRuOMWpt4BMKqSf++L6OoAABAAAYQABAAAIAADCAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16N2O4S/c1-23-14-9-8-12-15(16(14)24-2)18(22)25-17(12)21-19-20-13(10-26-19)11-6-4-3-5-7-11/h3-10,17H,1-2H3,(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
DSUOYDGRDXFTGZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
368.08307817

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
368.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C2=C(C=C1)C(OC2=O)NC3=NC(=CS3)C4=CC=CC=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C2=C(C=C1)C(OC2=O)NC3=NC(=CS3)C4=CC=CC=C4)OC

> <PUBCHEM_CACTVS_TPSA>
97.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.08307817

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  16  8
1  19  8
10  11  8
11  14  8
12  15  8
14  15  8
17  19  8
18  21  8
18  22  8
21  24  8
22  25  8
24  26  8
25  26  8
8  6  3
7  16  8
7  17  8
9  10  8
9  12  8

$$$$