18830713
  -OEChem-05082411362D

 45 46  0     0  0  0  0  0  0999 V2000
    4.2601   -1.8649    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5234   -0.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    1.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1057    0.6906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    1.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0554   -2.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.6048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723   -2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144   -0.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -1.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0234   -1.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1112    0.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8324   -0.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6935    1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280    2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6880    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -0.0152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.4132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -1.1945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6490    0.0016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707   -2.3095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -3.1755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739   -3.0384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2820    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5539    1.0669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0234   -2.1727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4220   -1.1565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5046    2.0663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1061    2.7565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8644    2.0956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1362    1.7714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380    3.2109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911    2.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7180    2.1370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6232    0.7785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3046    1.3303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7528    2.0117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4 19  1  0  0  0  0
  4 22  1  0  0  0  0
  5 14  2  0  0  0  0
  6 16  2  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18830713

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
447

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAASJAAAAAAAAAAAAAAAAB4AAAHgQQAAAADASh2AIyjYLABEiMAqHSWAKDCIBlKBkIiBHGTMgPJjrktb+HGajmxBH66ceYfw5ugAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-[[5-(ethoxymethyl)furan-2-carbonyl]amino]-4,5-dimethyl-thiophene-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[[5-(ethoxymethyl)-2-furanyl]-oxomethyl]amino]-4,5-dimethyl-3-thiophenecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-[[5-(ethoxymethyl)furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 2-[[5-(ethoxymethyl)furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-[[5-(ethoxymethyl)furan-2-yl]carbonylamino]-4,5-dimethyl-thiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[5-(ethoxymethyl)-2-furoyl]amino]-4,5-dimethyl-thiophene-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21NO5S/c1-5-21-9-12-7-8-13(23-12)15(19)18-16-14(17(20)22-6-2)10(3)11(4)24-16/h7-8H,5-6,9H2,1-4H3,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
PMJYHGDSWBHVRL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
351.11404394

> <PUBCHEM_MOLECULAR_FORMULA>
C17H21NO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
351.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOCC1=CC=C(O1)C(=O)NC2=C(C(=C(S2)C)C)C(=O)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOCC1=CC=C(O1)C(=O)NC2=C(C(=C(S2)C)C)C(=O)OCC

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
351.11404394

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  10  8
1  11  8
15  18  8
17  20  8
18  20  8
2  15  8
2  17  8
8  11  8
8  9  8
9  10  8

$$$$