56695345
  -OEChem-05102412082D

 37 39  0     0  0  0  0  0  0999 V2000
    4.6783   -2.0359    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    1.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.7303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3497   -2.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.9632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.2312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    2.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3497   -1.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    2.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3007   -1.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3007   -2.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.2438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.2438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.1486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.8388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -0.6942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787    1.9269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143    2.7068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1581   -0.6985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254    3.3773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    3.4247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5024    2.5492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8023   -1.2328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8023   -2.9616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  4 22  1  0  0  0  0
  5 16  2  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56695345

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
467

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OABAAAAAAAAAAAAAAAAAASJAAAAgAAAAAAAAAEAB4AAAHgQQAAAADASh2AIyjYLABEiMAqnS2AKDCIBlKBkIiBHGTMgOJjrktb+HGajmxBH46ceYXwIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-(furan-2-carbonylamino)-4,5-dihydrobenzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-furanyl(oxo)methyl]amino]-4,5-dihydro-1-benzothiophene-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-(furan-2-carbonylamino)-4,5-dihydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 2-(furan-2-carbonylamino)-4,5-dihydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-(furan-2-ylcarbonylamino)-4,5-dihydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-furoylamino)-4,5-dihydrobenzothiophene-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15NO4S/c1-2-20-16(19)13-10-6-3-4-8-12(10)22-15(13)17-14(18)11-7-5-9-21-11/h4-5,7-9H,2-3,6H2,1H3,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
BTSKMWLLQQSXSS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
317.07217913

> <PUBCHEM_MOLECULAR_FORMULA>
C16H15NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
317.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(SC2=C1CCC=C2)NC(=O)C3=CC=CO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(SC2=C1CCC=C2)NC(=O)C3=CC=CO3

> <PUBCHEM_CACTVS_TPSA>
96.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
317.07217913

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  12  8
11  12  8
18  19  8
19  21  8
21  22  8
4  18  8
4  22  8
7  10  8
7  11  8

$$$$