8035027
  -OEChem-04252402232D

 44 46  0     0  0  0  0  0  0999 V2000
    4.6783   -1.6314    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    1.6729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.1348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8497   -1.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.8267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.6927    0.0000 N   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
    2.8660    0.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    2.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.5587    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
    3.9639    3.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8497   -3.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8007   -3.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8007   -2.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.2560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.4343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.2190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.9093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.3016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.3016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -0.2897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -1.1557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787    2.3314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143    3.1113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793   -2.7708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -3.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254    3.7818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    3.8292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5024    2.9537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6581   -3.9574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3023   -3.4231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3023   -1.6943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5 20  1  0  0  0  0
  5 24  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 33  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  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  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8035027

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
462

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASJAAAAwAAAAAAAAAEgB4AAAHgQQAAAADATh2AYzjYLABEiMAqjS2ACDCIBlKBkIiJGOTMiOJjrktbuHGajuxhN46eeY2eKOgAAAAAAAAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-(2-furylmethylcarbamoylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-(furan-2-ylmethylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 2-(furan-2-ylmethylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-(furan-2-ylmethylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-furfurylcarbamoylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H20N2O4S/c1-2-22-16(20)14-12-7-3-4-8-13(12)24-15(14)19-17(21)18-10-11-6-5-9-23-11/h5-6,9H,2-4,7-8,10H2,1H3,(H2,18,19,21)

> <PUBCHEM_IUPAC_INCHIKEY>
RLMLROXUPQCJFZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
348.11437830

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
348.4

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

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

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.11437830

> <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  13  8
1  15  8
11  13  8
11  14  8
14  15  8
20  22  8
22  23  8
23  24  8
5  20  8
5  24  8

$$$$