23724026
  -OEChem-05102419142D

 47 49  0     0  0  0  0  0  0999 V2000
    2.3660   -0.4683    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8343    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -2.2003    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4545   -0.8585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1904    0.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.6449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882    2.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882    0.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583    0.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    0.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583    0.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0818    2.6794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2836    2.6701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2051    1.5804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8033    2.2702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2836   -0.3388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0818   -0.3480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.7857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    1.9757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7266    1.1116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9296    1.1147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.4757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3662    0.0934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5964    0.9394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7504    1.1696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 16  2  0  0  0  0
  5 19  1  0  0  0  0
  5 27  1  0  0  0  0
  6 20  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 14 35  1  0  0  0  0
 15 18  2  0  0  0  0
 15 36  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 41  1  0  0  0  0
 23 26  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 28  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23724026

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
561

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxQAAAHwAQAAAADAjhmBYywIPABACIAiVSUAKCAAAlAgAIiAFIZMgKIDLAlZWFIQhglgDYyYcYiICOyAAAQAAQAACQAACAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(2-methoxy-1-oxoethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(2-methoxyacetyl)-3,4-dihydro-1<I>H</I>-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(2-methoxyethanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H19F3N2O3/c1-28-12-18(26)25-9-8-13-4-7-17(10-15(13)11-25)24-19(27)14-2-5-16(6-3-14)20(21,22)23/h2-7,10H,8-9,11-12H2,1H3,(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
SFZMDWWWNYNTCA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
392.13477696

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19F3N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
392.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCC(=O)N1CCC2=C(C1)C=C(C=C2)NC(=O)C3=CC=C(C=C3)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCC(=O)N1CCC2=C(C1)C=C(C=C2)NC(=O)C3=CC=C(C=C3)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
58.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.13477696

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
12  13  8
12  15  8
13  14  8
14  17  8
15  18  8
17  18  8
21  22  8
21  23  8
22  25  8
23  26  8
24  25  8
24  26  8

$$$$