1806251
  -OEChem-05122406252D

 48 50  0     0  0  0  0  0  0999 V2000
    4.6783   -1.4162    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    1.8881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.3435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.6114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1114    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
    2.8660   -1.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -1.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.4712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.2191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.8635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.8635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.0038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.0864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.0864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -2.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3819   -1.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -0.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1419   -2.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -3.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3819   -2.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3819   -0.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.1425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1419   -0.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -0.0745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -2.8804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -0.0745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -2.8804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -0.0745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5137    2.4774    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 19  1  0  0  0  0
  2 48  1  0  0  0  0
  3 19  2  0  0  0  0
  4 23  2  0  0  0  0
  5 14  1  0  0  0  0
  5 23  1  0  0  0  0
  5 43  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 12 14  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 20 24  1  0  0  0  0
 20 44  1  0  0  0  0
 21 25  2  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1806251

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
508

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBwAAAHgQQCAAADgCB2AAyiYLAAgiMAiHSWACDAIBlCBkIiBEATMgIJjrglZGEcYhmxAHo2ceYyOCPwAAAAAAAAACAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(4-tert-butylbenzoyl)amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(4-<I>tert</I>-butylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-[(4-tert-butylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(4-tert-butylphenyl)carbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(4-tert-butylbenzoyl)amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23NO3S/c1-20(2,3)13-10-8-12(9-11-13)17(22)21-18-16(19(23)24)14-6-4-5-7-15(14)25-18/h8-11H,4-7H2,1-3H3,(H,21,22)(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
DIYDYTVBJNQNCR-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)C1=CC=C(C=C1)C(=O)NC2=C(C3=C(S2)CCCC3)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=C(C3=C(S2)CCCC3)C(=O)O

> <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>
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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  11  8
1  14  8
12  14  8
15  20  8
15  21  8
20  24  8
21  25  8
22  24  8
22  25  8
9  11  8
9  12  8

$$$$