24237873
  -OEChem-05092404582D

 41 44  0     1  0  0  0  0  0999 V2000
    2.1953    0.7697    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889   -1.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.3140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -3.3140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.4479    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5000    3.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    4.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8047    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -3.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783   -4.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783   -2.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    3.9849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    4.0585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    3.6600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750    2.1834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750    2.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    2.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    2.1834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369    4.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    4.8509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631    4.6240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3940    0.5770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272   -4.6856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2156   -4.4279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.0039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819   -3.3140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.9340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -2.5040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -4.1240    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 15  2  0  0  0  0
  3 20  2  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  4 37  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  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 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 11  2  0  0  0  0
 10 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24237873

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
497

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAFgBwAAAHgQQAAAADQjB2AQywYLAAAiMAiVSUACDAIAlChBIiJkIZMgIIDrg1ZGEIYhglgDoyccciMCOgAAAQAASAAAgAASAACwAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-methyl-N-(3-oxoisoindolin-4-yl)-4,5,6,7-tetrahydrobenzothiophene-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-N-(3-oxo-1,2-dihydroisoindol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-methyl-<I>N</I>-(3-oxo-1,2-dihydroisoindol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
5-methyl-N-(3-oxo-1,2-dihydroisoindol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyl-N-(3-oxidanylidene-1,2-dihydroisoindol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-ketoisoindolin-4-yl)-5-methyl-4,5,6,7-tetrahydrobenzothiophene-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18N2O2S/c1-10-5-6-14-12(7-10)8-15(23-14)17(21)20-13-4-2-3-11-9-19-18(22)16(11)13/h2-4,8,10H,5-7,9H2,1H3,(H,19,22)(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
ZQQYZRVWHKFPGN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
326.10889899

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
326.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2=C(C1)C=C(S2)C(=O)NC3=CC=CC4=C3C(=O)NC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC2=C(C1)C=C(S2)C(=O)NC3=CC=CC4=C3C(=O)NC4

> <PUBCHEM_CACTVS_TPSA>
86.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.10889899

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  11  8
1  14  8
10  11  8
10  13  8
13  14  8
16  17  8
16  18  8
17  21  8
18  22  8
21  23  8
22  23  8
6  12  3

$$$$