8031181
  -OEChem-05221303352D

 45 47  0     0  0  0  0  0  0999 V2000
    5.6783   -1.2592    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.9545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211    2.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674    1.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -2.1866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8497   -1.3775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -0.4545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619   -1.3205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783    0.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    1.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318    2.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -2.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8497   -2.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8007   -2.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8007   -1.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    1.0204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    1.0204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -1.9294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -1.9294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.0455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    1.2215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.4485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    0.6015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719    0.0824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0719   -0.7836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6793   -2.3986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3695   -2.7971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2211    2.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8244    3.5849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0424    3.1882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6581   -3.5852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3023   -3.0510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3023   -1.3221    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 21  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  2  0  0  0  0
  6 22  1  0  0  0  0
  6 25  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 36  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 37  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 26  1  0  0  0  0
 10 27  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 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  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 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 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8031181

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
515

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASJAAAAkAAAAAAAAAEgB4AAAHgQQAAAADETh2AYzjYLABEiMAqjS2ACDCIBlKBkIiJGOTMiOJjrktbuHGajuxhN46eeYfR5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 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 methyl ester

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 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 methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H20N2O5S/c1-17(2)7-11-12(9-24-17)25-14(13(11)15(20)22-3)19-16(21)18-8-10-5-4-6-23-10/h4-6H,7-9H2,1-3H3,(H2,18,19,21)

> <PUBCHEM_IUPAC_INCHIKEY>
GBDVPKDZKMDIGI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
364.109293

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
364.4161

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

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

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.109293

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  12  8
1  17  8
11  12  8
11  16  8
16  17  8
22  23  8
23  24  8
24  25  8
6  22  8
6  25  8

$$$$