46865500
  -OEChem-04262422502D

 45 47  0     0  0  0  0  0  0999 V2000
    4.6783   -1.4832    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    1.8211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.6784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.4042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.2861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.7965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.7965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.0708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.7610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.1534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.1534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -0.1415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4519   -2.0814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -2.9474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -0.1415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -2.9474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -0.1415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7249   -2.7205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5719   -2.9474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7988   -2.1005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7988   -0.9884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5719   -0.1415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7249   -0.3684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5137    2.4105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 45  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  2  0  0  0  0
  5 13  1  0  0  0  0
  5 17  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  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 31  1  0  0  0  0
 10 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46865500

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
473

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBwAAAHgQQCAAADQCB2AAyiYLAAgiMAiHSWACDAIBlCBkIiBEATMgIJjrglZGEcYhmxAHo2ceYyOCOwAAAAAAAAACAAAAAAAgAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[oxo-(4-propan-2-ylphenyl)methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(4-propan-2-ylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21NO3S/c1-11(2)12-7-9-13(10-8-12)17(21)20-18-16(19(22)23)14-5-3-4-6-15(14)24-18/h7-11H,3-6H2,1-2H3,(H,20,21)(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
LHHUVIXFVCKNLH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
343.12421471

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
343.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(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>
343.12421471

> <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  11  8
1  13  8
12  13  8
16  19  8
16  20  8
18  21  8
18  22  8
19  21  8
20  22  8
9  11  8
9  12  8

$$$$