4230279
  -OEChem-04242406492D

 50 52  0     0  0  0  0  0  0999 V2000
    5.4641   -0.0950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084   -1.8997    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084   -0.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -2.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -2.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -3.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2010    0.2991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2120   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 22  1  0  0  0  0
  2 18  1  0  0  0  0
  2 23  1  0  0  0  0
  3 17  2  0  0  0  0
  4 20  1  0  0  0  0
  4 47  1  0  0  0  0
  5 20  2  0  0  0  0
  6 24  2  0  0  0  0
  7 28  1  0  0  0  0
  7 49  1  0  0  0  0
  8 30  1  0  0  0  0
  8 50  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 16  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 20  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 21  1  0  0  0  0
 21 23  2  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 45  1  0  0  0  0
 27 29  2  0  0  0  0
 27 46  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4230279

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
688

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAEABwAAAHgQACAAADAzF2ASxz4MAAgisAqXSfACDEIFkKhBJiB0O7MgJJjqi3ROEcY1kxhGpmceazLDOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[2-[2-(3,4-dihydroxyphenyl)-2-oxo-ethyl]sulfanyl-4-oxo-thieno[3,2-d]pyrimidin-3-yl]hexanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-[2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]thio]-4-oxo-3-thieno[3,2-d]pyrimidinyl]hexanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]hexanoic acid

> <PUBCHEM_IUPAC_NAME>
6-[2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]hexanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[2-[2-[3,4-bis(oxidanyl)phenyl]-2-oxidanylidene-ethyl]sulfanyl-4-oxidanylidene-thieno[3,2-d]pyrimidin-3-yl]hexanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[2-[[2-(3,4-dihydroxyphenyl)-2-keto-ethyl]thio]-4-keto-thieno[3,2-d]pyrimidin-3-yl]hexanoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N2O6S2/c23-14-6-5-12(10-15(14)24)16(25)11-30-20-21-13-7-9-29-18(13)19(28)22(20)8-3-1-2-4-17(26)27/h5-7,9-10,23-24H,1-4,8,11H2,(H,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
IXLKDVXAFJSTNQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
448.07627871

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20N2O6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
448.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C(=O)CSC2=NC3=C(C(=O)N2CCCCCC(=O)O)SC=C3)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C(=O)CSC2=NC3=C(C(=O)N2CCCCCC(=O)O)SC=C3)O)O

> <PUBCHEM_CACTVS_TPSA>
181

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
448.07627871

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
10  16  8
10  19  8
17  18  8
18  19  8
19  21  8
2  18  8
2  23  8
21  23  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
9  16  8
9  17  8

$$$$