5076668
  -OEChem-04162413512D

 51 53  0     1  0  0  0  0  0999 V2000
    6.4103   -1.0501    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531    2.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995    1.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -1.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -0.2454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7454    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -1.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -0.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    0.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -0.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    1.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -1.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -0.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939   -1.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939   -0.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939   -2.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.4354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.8372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.1469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.7204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.7204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.2296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.2296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.2085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.2823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -0.0694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    0.1576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -0.6894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -2.4214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -2.6484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.8014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3039    0.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2458    2.8435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6839   -2.5144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6839    0.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3039    0.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1139   -1.1114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9570   -3.1535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8039   -3.3804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0309   -2.5335    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 44  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 43  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 27  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 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  2  0  0  0  0
 12 16  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  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  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 45  1  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 24 47  1  0  0  0  0
 25 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
M  END
> <PUBCHEM_COMPOUND_CID>
5076668

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
544

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBwAAAHgQQCAAADwCB2AAyiYLAAgiMAiHSWACDAIBlCBkIiBEATMgIJjrglZGEcYhmxAHo2ceYyOCPgAACAAAAAACAAAUAAAgAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-tert-butyl-2-(m-toluoylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25NO3S/c1-12-6-5-7-13(10-12)18(23)22-19-17(20(24)25)15-9-8-14(21(2,3)4)11-16(15)26-19/h5-7,10,14H,8-9,11H2,1-4H3,(H,22,23)(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
PCNSCBPCKJXMFZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
371.15551483

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
371.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC=C1)C(=O)NC2=C(C3=C(S2)CC(CC3)C(C)(C)C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC=C1)C(=O)NC2=C(C3=C(S2)CC(CC3)C(C)(C)C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
94.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
371.15551483

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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

$$$$