66842822
  -OEChem-04262419502D

 53 56  0     0  0  0  0  0  0999 V2000
    4.6660   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    0.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -0.5853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -1.4147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -2.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107    0.5044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    0.5137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -2.5137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107   -2.5044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4637    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2607    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1267    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3297    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0573   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8632   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 23  2  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 39  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  4 40  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 49  1  0  0  0  0
  6 27  1  0  0  0  0
  6 29  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 24 25  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 29  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66842822

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
684

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8QIEAAAAAAACBwAAAHgAQAAAADAjBmgQ8wJLIEACoAjV3VACCgCA1AiAI2KE4ZNgIIPLAlZGEIQhglgDIyYcciICOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)amino]-N-[2-(3-pyridyl)ethyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)amino]-N-[2-(3-pyridinyl)ethyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(1-oxo-5,6,7,8-tetrahydro-2<I>H</I>-isoquinolin-4-yl)amino]-<I>N</I>-(2-pyridin-3-ylethyl)benzamide

> <PUBCHEM_IUPAC_NAME>
3-[(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)amino]-N-(2-pyridin-3-ylethyl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(1-oxidanylidene-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)amino]-N-(2-pyridin-3-ylethyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(1-keto-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)amino]-N-[2-(3-pyridyl)ethyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24N4O2/c28-22(25-12-10-16-5-4-11-24-14-16)17-6-3-7-18(13-17)27-21-15-26-23(29)20-9-2-1-8-19(20)21/h3-7,11,13-15,27H,1-2,8-10,12H2,(H,25,28)(H,26,29)

> <PUBCHEM_IUPAC_INCHIKEY>
XFDFILJOHPTWNF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
388.18992602

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
388.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC2=C(C1)C(=CNC2=O)NC3=CC=CC(=C3)C(=O)NCCC4=CN=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC2=C(C1)C(=CNC2=O)NC3=CC=CC(=C3)C(=O)NCCC4=CN=CC=C4

> <PUBCHEM_CACTVS_TPSA>
83.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.18992602

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
11  12  8
11  13  8
12  14  8
13  15  8
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8
25  26  8
25  27  8
26  28  8
28  29  8
3  14  8
3  15  8
6  27  8
6  29  8

$$$$