8029738
  -OEChem-05191306532D

 44 46  0     0  0  0  0  0  0999 V2000
    5.6783   -0.2588    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211    3.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674    2.5074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -1.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3551   -2.9657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.5459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619    0.5459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783    1.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    2.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619   -0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -1.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7564   -2.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9643   -3.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0983   -3.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    2.0209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    2.0209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -0.9290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -0.9290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    2.2220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    2.4489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    1.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.0459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719    1.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5137    3.6348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8445   -0.9741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1542   -0.5755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9519   -1.7230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1713   -1.6959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5307   -3.3870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0335   -4.2514    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 38  1  0  0  0  0
  4 19  2  0  0  0  0
  5 20  2  0  0  0  0
  6 23  1  0  0  0  0
  6 26  1  0  0  0  0
  7 21  2  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  8 37  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 41  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 27  1  0  0  0  0
 11 28  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 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  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 23  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  2  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8029738

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
584

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASJAAAAkAAAAAAAAAEgB4AAAHgQQCAAADETh2AYyjYLABkiMAqnS2ACDCIBlKBkIiJGOTMgOZjrktbuXWajmxhH4+ceYfR5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <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

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

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

> <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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18N2O6S/c1-17(2)6-10-11(8-25-17)26-15(12(10)16(22)23)19-14(21)13(20)18-7-9-4-3-5-24-9/h3-5H,6-8H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
SHJNVEHQPAVXOZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
378.088557

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18N2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
378.39962

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

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

> <PUBCHEM_CACTVS_TPSA>
146

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.088557

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
8

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  13  8
1  18  8
12  13  8
12  17  8
17  18  8
23  24  8
24  25  8
25  26  8
6  23  8
6  26  8

$$$$