45628369
  -OEChem-04232412232D

 58 60  0     1  0  0  0  0  0999 V2000
    4.6783   -0.7369    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    2.5674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    2.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.7982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8497   -2.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -4.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.0679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.5302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.7982    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2619    0.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    3.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.5302    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.2619   -1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -3.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    4.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -3.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -3.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8497   -4.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8007   -3.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8007   -2.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.1505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.4602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.5428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.5428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.3245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.0147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.4071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.4071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    0.6048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519   -1.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7988   -0.2421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719    0.6048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7249    0.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787    3.2259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143    4.0059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0719   -1.9933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7249   -3.0862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9519   -3.9332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988   -3.7062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -1.9933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254    4.6763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    4.7237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5024    3.8482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6581   -4.7949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3023   -4.2606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3023   -2.5318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  2 23  1  0  0  0  0
  3 19  2  0  0  0  0
  4 21  1  0  0  0  0
  4 25  1  0  0  0  0
  5 20  2  0  0  0  0
  6 25  2  0  0  0  0
  7 29  1  0  0  0  0
  7 32  1  0  0  0  0
  8 28  2  0  0  0  0
  9 18  1  0  0  0  0
  9 20  1  0  0  0  0
  9 41  1  0  0  0  0
 10 24  1  0  0  0  0
 10 28  1  0  0  0  0
 10 52  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 27  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 56  1  0  0  0  0
 31 32  2  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45628369

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
718

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASJAAAAwAAAAAAAAAEgB4AAAHgQQAAAADDzh2AYyjYLABEiMAqnS2AKDCIBlKBkIiJHOTMgOJjrktb+HGajm1hH46ceY3+KOgAAAAAAAAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-[2-[2-(furan-2-carbonylamino)propanoyloxy]propanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-[2-[[2-furanyl(oxo)methyl]amino]-1-oxopropoxy]-1-oxopropyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-[2-[2-(furan-2-carbonylamino)propanoyloxy]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 2-[2-[2-(furan-2-carbonylamino)propanoyloxy]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-[2-[2-(furan-2-ylcarbonylamino)propanoyloxy]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-[2-(2-furoylamino)propanoyloxy]propanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26N2O7S/c1-4-29-22(28)17-14-8-5-6-10-16(14)32-20(17)24-18(25)13(3)31-21(27)12(2)23-19(26)15-9-7-11-30-15/h7,9,11-13H,4-6,8,10H2,1-3H3,(H,23,26)(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
MILRULWPYOUMSF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
462.14607235

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26N2O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
462.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)C(C)OC(=O)C(C)NC(=O)C3=CC=CO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)C(C)OC(=O)C(C)NC(=O)C3=CC=CO3

> <PUBCHEM_CACTVS_TPSA>
152

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
462.14607235

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  16  8
1  18  8
14  16  8
14  17  8
17  18  8
21  22  3
24  26  3
29  30  8
30  31  8
31  32  8
7  29  8
7  32  8

$$$$