16745545
  -OEChem-04162417392D

 50 52  0     1  0  0  0  0  0999 V2000
    8.3660    2.2820    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -0.2180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0321   -0.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3660   -1.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6340    1.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -1.9501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4884    2.8161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.8161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.0841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -0.2180    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3660   -0.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2320   -0.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2320    0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -1.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3660    1.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1260    1.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1260   -0.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0321    0.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -1.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -1.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8962    1.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -1.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8923    2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7641    0.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7564    2.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6282    1.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6243    2.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3564    2.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4631   -0.7741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900   -1.6210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5369   -1.3941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1188    1.9366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1188   -1.3727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1077   -0.4735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174   -0.8720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923   -2.5607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0826   -2.1621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3542    2.6140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7665    0.1895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7540    3.4294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1663    1.0049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0484    1.7813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8945    2.0115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6643    2.8576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.8161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 11  2  0  0  0  0
  5 13  2  0  0  0  0
  6 20  2  0  0  0  0
  7 28  1  0  0  0  0
  7 30  1  0  0  0  0
  8 29  1  0  0  0  0
  8 31  1  0  0  0  0
  9 29  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  2  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 29  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 26  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 28  2  0  0  0  0
 26 43  1  0  0  0  0
 27 28  1  0  0  0  0
 27 44  1  0  0  0  0
 30 45  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
 31 48  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16745545

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
891

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAEAAAAAAAAAAAAAAAAAAAAAAwQIAAAAAAAACBAAAAGgBAAAABjESgmAIyDoAABACIAqDSCAICCAAgIAAIiAFGCOgsJjKMMR6CMCAkwBEIqYfL6CwOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
O4-[5-bromo-3-(4-methoxyphenyl)-7-methyl-6,8-dioxo-isochromen-7-yl] O1-methyl butanedioate

> <PUBCHEM_IUPAC_CAS_NAME>
butanedioic acid O4-[5-bromo-3-(4-methoxyphenyl)-7-methyl-6,8-dioxo-2-benzopyran-7-yl] ester O1-methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-<I>O</I>-[5-bromo-3-(4-methoxyphenyl)-7-methyl-6,8-dioxoisochromen-7-yl] 1-<I>O</I>-methyl butanedioate

> <PUBCHEM_IUPAC_NAME>
4-O-[5-bromo-3-(4-methoxyphenyl)-7-methyl-6,8-dioxoisochromen-7-yl] 1-O-methyl butanedioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
O4-[5-bromanyl-3-(4-methoxyphenyl)-7-methyl-6,8-bis(oxidanylidene)isochromen-7-yl] O1-methyl butanedioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
succinic acid O4-[5-bromo-6,8-diketo-3-(4-methoxyphenyl)-7-methyl-isochromen-7-yl] ester O1-methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H19BrO8/c1-22(31-18(25)9-8-17(24)29-3)20(26)15-11-30-16(10-14(15)19(23)21(22)27)12-4-6-13(28-2)7-5-12/h4-7,10-11H,8-9H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
VVZFCLWSBDXRKE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
490.02633

> <PUBCHEM_MOLECULAR_FORMULA>
C22H19BrO8

> <PUBCHEM_MOLECULAR_WEIGHT>
491.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(=O)C2=COC(=CC2=C(C1=O)Br)C3=CC=C(C=C3)OC)OC(=O)CCC(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C(=O)C2=COC(=CC2=C(C1=O)Br)C3=CC=C(C=C3)OC)OC(=O)CCC(=O)OC

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
490.02633

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  15  3
22  24  8
22  25  8
24  26  8
25  27  8
26  28  8
27  28  8

$$$$