8070078
  -OEChem-04252413432D

 47 49  0     0  0  0  0  0  0999 V2000
    5.6783   -0.4394    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.1347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211    2.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674    2.3268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -1.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3551   -3.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619    0.3653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.3667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783    1.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619   -0.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318    3.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -1.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7564   -2.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9643   -3.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0983   -3.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    1.8403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    1.8403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -1.1096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -1.1096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.8653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    2.0414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    2.2683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    1.4214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719    0.9023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2211    3.6228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8244    4.4047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0424    4.0080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9519   -1.9036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8445   -1.1547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1542   -0.7561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1713   -1.8765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5307   -3.5676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0335   -4.4320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4 19  2  0  0  0  0
  5 20  2  0  0  0  0
  6 21  2  0  0  0  0
  7 24  1  0  0  0  0
  7 27  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  8 38  1  0  0  0  0
  9 21  1  0  0  0  0
  9 23  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  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
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 21  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  2  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8070078

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
598

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASJAAAAkAAAAAAAAAEgB4AAAHgQQAAAADETh2AYyjYLABEiMAqnS2ACDCIBlKBkIiJGOTMgOZjrktbuXGajmxhH46ceYfR5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-[[2-(2-furylmethylamino)-2-oxo-acetyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-(2-furanylmethylamino)-1,2-dioxoethyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 2-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[[2-(furan-2-ylmethylamino)-2-oxidanylidene-ethanoyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[2-(2-furfurylamino)-2-keto-acetyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20N2O6S/c1-18(2)7-11-12(9-26-18)27-16(13(11)17(23)24-3)20-15(22)14(21)19-8-10-5-4-6-25-10/h4-6H,7-9H2,1-3H3,(H,19,21)(H,20,22)

> <PUBCHEM_IUPAC_INCHIKEY>
ACKFIPBZDFCFLR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
392.10420754

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20N2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
392.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC2=C(CO1)SC(=C2C(=O)OC)NC(=O)C(=O)NCC3=CC=CO3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CC2=C(CO1)SC(=C2C(=O)OC)NC(=O)C(=O)NCC3=CC=CO3)C

> <PUBCHEM_CACTVS_TPSA>
135

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.10420754

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
1  13  8
1  18  8
12  13  8
12  17  8
17  18  8
24  25  8
25  26  8
26  27  8
7  24  8
7  27  8

$$$$