5689963
  -OEChem-05112419122D

 50 53  0     0  0  0  0  0  0999 V2000
    6.3406   -1.2758    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -4.8551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1312    0.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1248    4.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1335    4.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9594    2.7141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.8204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -4.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8113    1.2570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5133    0.3025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4804   -1.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3896    2.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3853    1.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9724    2.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5464    3.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5508    3.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9637    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112    1.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3291   -0.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7075    5.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1378    4.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3766    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2617   -1.2057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8712   -1.9005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -2.9875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.4404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6440    1.4279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3551    3.0508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.4404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2710    5.6991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4488    6.0039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1441    5.1817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1955    5.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205    4.8684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0802    4.1934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8132    1.5466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6353    1.2419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9401    2.0640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 29  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 25  1  0  0  0  0
  4 30  1  0  0  0  0
  5 26  1  0  0  0  0
  5 31  1  0  0  0  0
  6 27  1  0  0  0  0
  6 32  1  0  0  0  0
  7 20  1  0  0  0  0
  7 40  1  0  0  0  0
  8 21  1  0  0  0  0
  8 41  1  0  0  0  0
  9 22  2  0  0  0  0
 10 11  1  0  0  0  0
 10 28  2  0  0  0  0
 11 29  2  0  0  0  0
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 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
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 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
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 15 34  1  0  0  0  0
 16 20  1  0  0  0  0
 16 35  1  0  0  0  0
 17 22  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  1  0  0  0  0
 18 37  1  0  0  0  0
 19 23  2  0  0  0  0
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 19 28  1  0  0  0  0
 20 21  2  0  0  0  0
 23 27  1  0  0  0  0
 23 38  1  0  0  0  0
 24 26  2  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 30 42  1  0  0  0  0
 30 43  1  0  0  0  0
 30 44  1  0  0  0  0
 31 45  1  0  0  0  0
 31 46  1  0  0  0  0
 31 47  1  0  0  0  0
 32 48  1  0  0  0  0
 32 49  1  0  0  0  0
 32 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5689963

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
683

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PABAAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAACB0AAAHgQICAAADASF2gKyDoAABkiqAiHyGACSCABsIBASiCEmjNgNJ7KmtRuKeyPlyBULuYf6/LzOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6,7-dihydroxy-4-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
6,7-dihydroxy-4-[[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]thio]methyl]-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
6,7-dihydroxy-4-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one

> <PUBCHEM_IUPAC_NAME>
6,7-dihydroxy-4-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,7-bis(oxidanyl)-4-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6,7-dihydroxy-4-[[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]thio]methyl]coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H18N2O8S/c1-27-16-4-10(5-17(28-2)19(16)29-3)20-22-23-21(31-20)32-9-11-6-18(26)30-15-8-14(25)13(24)7-12(11)15/h4-8,24-25H,9H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
QXJLEZHDRYBRPB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
458.07838671

> <PUBCHEM_MOLECULAR_FORMULA>
C21H18N2O8S

> <PUBCHEM_MOLECULAR_WEIGHT>
458.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1OC)OC)C2=NN=C(O2)SCC3=CC(=O)OC4=CC(=C(C=C34)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1OC)OC)C2=NN=C(O2)SCC3=CC(=O)OC4=CC(=C(C=C34)O)O

> <PUBCHEM_CACTVS_TPSA>
159

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
458.07838671

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  11  8
10  28  8
11  29  8
12  13  8
12  14  8
12  16  8
13  17  8
14  18  8
16  20  8
17  22  8
18  21  8
19  23  8
19  24  8
2  14  8
2  22  8
20  21  8
23  27  8
24  26  8
25  26  8
25  27  8
3  28  8
3  29  8

$$$$