8069840
  -OEChem-05072412522D

 48 50  0     0  0  0  0  0  0999 V2000
    5.6783   -1.6314    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.3267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211    1.6729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674    1.1348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -2.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8497   -1.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -0.8267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619   -1.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783   -0.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    0.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318    2.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639    3.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -2.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8497   -3.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8007   -3.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8007   -2.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    0.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    0.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -2.3016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -2.3016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.3267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    0.8494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.0763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    0.2294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719   -0.2897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1787    2.3314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0143    3.1113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0719   -1.1557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6793   -2.7708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3695   -3.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4254    3.7818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5498    3.8292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5024    2.9537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6581   -3.9574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3023   -3.4231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3023   -1.6943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  2  0  0  0  0
  6 23  1  0  0  0  0
  6 26  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 37  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  2  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8069840

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
530

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASJAAAAkAAAAAAAAAEgB4AAAHgQQAAAADETh2AYzjYLABEiMAqjS2ACDCIBlKBkIiJGOTMiOJjrktbuHGajuxhN46eeYfR5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-(2-furylmethylcarbamoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-(furan-2-ylmethylcarbamoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-furfurylcarbamoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H22N2O5S/c1-4-23-16(21)14-12-8-18(2,3)25-10-13(12)26-15(14)20-17(22)19-9-11-6-5-7-24-11/h5-7H,4,8-10H2,1-3H3,(H2,19,20,22)

> <PUBCHEM_IUPAC_INCHIKEY>
YHXZRRQEHFNKRV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
378.12494298

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
378.4

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

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

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.12494298

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  12  8
1  17  8
11  12  8
11  16  8
16  17  8
23  24  8
24  25  8
25  26  8
6  23  8
6  26  8

$$$$