8029737
  -OEChem-04262422442D

 43 45  0     0  0  0  0  0  0999 V2000
    5.6783    0.0359    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.3406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211    3.3402    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.9674    2.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -0.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7564   -1.8620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619    0.8406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.8915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783    1.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    2.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3551   -2.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0983   -3.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9643   -2.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    2.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    2.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -0.6343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -0.6343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.3406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    2.5166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    2.7436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    1.8966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719    1.3775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8445   -0.6794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1542   -0.2809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9519   -1.4284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7487   -2.7999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0335   -3.9568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5307   -3.0923    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
  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 40  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 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  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 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 26  2  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
8029737

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
578

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASJAAAAkAAAAAAAAAEgB4AAAHgQQAAAADETh2AYyjYLABEiMAqnS2ACDCIBlKBkIiJGOTMgOZjrktbuXGajmxhH46ceYfR5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
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-carboxylate

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
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-carboxylate

> <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)/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
SHJNVEHQPAVXOZ-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
377.08073244

> <PUBCHEM_MOLECULAR_FORMULA>
C17H17N2O6S-

> <PUBCHEM_MOLECULAR_WEIGHT>
377.4

> <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>
149

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
377.08073244

> <PUBCHEM_TOTAL_CHARGE>
-1

> <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>
-1

> <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

$$$$