5076666
  -OEChem-04192417232D

 48 50  0     1  0  0  0  0  0999 V2000
    6.4103   -1.4162    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531    1.8881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995    1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -2.3435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -0.6114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1114    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -1.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -0.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -2.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    0.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -0.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    1.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939   -1.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -1.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -2.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -0.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939   -2.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939   -0.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939   -1.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.8014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.4712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.2191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -2.0864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -2.0864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.8635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.8635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.5745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.6484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -0.4354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -0.2085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -1.0554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -2.7875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -3.0144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3039   -0.0745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2458    2.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6839   -2.8804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6839   -0.0745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3039   -2.8804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3039   -0.0745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1139   -1.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  2 43  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  2  0  0  0  0
  5 17  1  0  0  0  0
  5 19  1  0  0  0  0
  5 42  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  2  0  0  0  0
 12 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5076666

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
510

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBwAAAHgQQCAAADwCB2AAyiYLAAgiMAiHSWACDAIBlCBkIiBEATMgIJjrglZGEcYhmxAHo2ceYyOCPgAAAAAAAAACAAAEAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-benzamido-6-tert-butyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-benzamido-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-benzamido-6-<I>tert</I>-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-benzamido-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-benzamido-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-benzamido-6-tert-butyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23NO3S/c1-20(2,3)13-9-10-14-15(11-13)25-18(16(14)19(23)24)21-17(22)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,21,22)(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
BOXKQUNGQKROGE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
357.13986477

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
357.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1CCC2=C(C1)SC(=C2C(=O)O)NC(=O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1CCC2=C(C1)SC(=C2C(=O)O)NC(=O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
94.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
357.13986477

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  11  8
1  17  8
11  12  8
12  16  8
16  17  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
6  7  3

$$$$