4453352
  -OEChem-05191313392D

 50 51  0     1  0  0  0  0  0999 V2000
    5.5443   -2.0359    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871    1.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    0.7303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -2.9632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.2312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7312    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -0.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -1.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    0.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -2.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -1.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -2.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4978    2.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299    2.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.4212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.1486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.8388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -2.7061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -2.7061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.2438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.2438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.6942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.7681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3179   -2.6341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379   -0.6942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2356   -0.6206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5453   -1.0191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5453   -3.1753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2356   -3.5738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -3.5832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -1.8512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7479   -1.2312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -0.6112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7479   -2.9632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -2.3432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0447    1.9269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8803    2.7068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2914    3.3773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4159    3.4247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3685    2.5492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 34  1  0  0  0  0
 18 21  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 40  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4453352

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
425

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBgAAAHgQQAAAADQCh2AICiYLABAiMAgHQWACDAIBlCBkAiBEATMgIJjrgtJmGEYhm1AHo6UeYyOCOgAAAAAAAAACAAAEAAAgAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H27NO3S/c1-5-12(6-2)16(20)19-17-15(18(21)22-7-3)13-9-8-11(4)10-14(13)23-17/h11-12H,5-10H2,1-4H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
MFBIHHKSODRBQO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
337.171165

> <PUBCHEM_MOLECULAR_FORMULA>
C18H27NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
337.47688

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CC)C(=O)NC1=C(C2=C(S1)CC(CC2)C)C(=O)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(CC)C(=O)NC1=C(C2=C(S1)CC(CC2)C)C(=O)OCC

> <PUBCHEM_CACTVS_TPSA>
83.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
337.171165

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  11  8
1  14  8
10  11  8
10  12  8
12  14  8
6  13  3

$$$$