22333432
  -OEChem-05052412412D

 50 52  0     0  0  0  0  0  0999 V2000
    5.6783   -0.8115    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.5068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211    2.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674    1.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -1.7389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3551   -3.5184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -0.0068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.7389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783    0.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    1.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318    3.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619   -0.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639    4.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -1.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7564   -2.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9643   -3.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0983   -4.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    1.4681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    1.4681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -1.4818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -1.4818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.4932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    1.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.8962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    1.0492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719    0.5301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1787    3.1512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0143    3.9312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9519   -2.2758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4254    4.6016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5498    4.6490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5024    3.7735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8445   -1.5268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1542   -1.1283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1713   -2.2487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5307   -3.9397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0335   -4.8042    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 21  1  0  0  0  0
  4 19  2  0  0  0  0
  5 20  2  0  0  0  0
  6 22  2  0  0  0  0
  7 25  1  0  0  0  0
  7 28  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  8 39  1  0  0  0  0
  9 22  1  0  0  0  0
  9 24  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 29  1  0  0  0  0
 11 30  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 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 48  1  0  0  0  0
 27 28  2  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22333432

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
613

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASJAAAAkAAAAAAAAAEgB4AAAHgQQAAAADETh2AYyjYLABEiMAqnS2ACDCIBlKBkIiJGOTMgOZjrktbuXGajmxhH46ceYfR5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 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 ethyl ester

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 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 ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22N2O6S/c1-4-25-18(24)14-12-8-19(2,3)27-10-13(12)28-17(14)21-16(23)15(22)20-9-11-6-5-7-26-11/h5-7H,4,8-10H2,1-3H3,(H,20,22)(H,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
ONGZIRNSSZNKCB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
406.11985760

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22N2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
406.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(SC2=C1CC(OC2)(C)C)NC(=O)C(=O)NCC3=CC=CO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(SC2=C1CC(OC2)(C)C)NC(=O)C(=O)NCC3=CC=CO3

> <PUBCHEM_CACTVS_TPSA>
135

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.11985760

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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
25  26  8
26  27  8
27  28  8
7  25  8
7  28  8

$$$$