35572157
  -OEChem-04262420082D

 46 48  0     0  0  0  0  0  0999 V2000
    4.6783   -0.8115    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    2.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.7389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7564   -2.7094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.0068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.7389    0.0000 N   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
    2.8660    0.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    3.4433    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
    9.2619   -1.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    4.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3551   -3.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0983   -4.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9643   -3.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.0758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.3855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.4681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.4681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.3992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.0894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.4818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.4818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    0.5301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787    3.1512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143    3.9312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -2.2758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445   -1.5268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542   -1.1283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254    4.6016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    4.6490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5024    3.7735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7487   -3.6473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0335   -4.8042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5307   -3.9397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5 23  1  0  0  0  0
  5 26  1  0  0  0  0
  6 20  2  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 35  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
35572157

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
544

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASJAAAAwAAAAAAAAAEgB4AAAHgQQAAAADATh2AYyjYLABEiMAqnS2ACDCIBlKBkIiJGOTMgOZjrktbuXGajmxhH46ceY2eKOgAAAAAAAAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-[[2-(2-furylmethylamino)-2-oxo-acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-(2-furanylmethylamino)-1,2-dioxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 2-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-[[2-(furan-2-ylmethylamino)-2-oxidanylidene-ethanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[2-(2-furfurylamino)-2-keto-acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20N2O5S/c1-2-24-18(23)14-12-7-3-4-8-13(12)26-17(14)20-16(22)15(21)19-10-11-6-5-9-25-11/h5-6,9H,2-4,7-8,10H2,1H3,(H,19,21)(H,20,22)

> <PUBCHEM_IUPAC_INCHIKEY>
FAFMMYYVSLRSJE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
376.10929292

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
376.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)C(=O)NCC3=CC=CO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)C(=O)NCC3=CC=CO3

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.10929292

> <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  14  8
1  16  8
12  14  8
12  15  8
15  16  8
23  24  8
24  25  8
25  26  8
5  23  8
5  26  8

$$$$