68750236
  -OEChem-05042400432D

 57 60  0     0  0  0  0  0  0999 V2000
    6.3981   -0.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -2.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.7673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583   -0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9244   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7904   -0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9244    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7904    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646    2.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675    2.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    1.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    2.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675   -0.2423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -0.2423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7248   -0.2924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9278   -0.2924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7938   -1.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5908   -1.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0617   -1.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8588   -1.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.1473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -1.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9244   -1.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5214    0.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    0.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3273   -1.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9244    1.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3273    0.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 24  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  1  0  0  0  0
  4 20  1  0  0  0  0
  4 42  1  0  0  0  0
  5 19  1  0  0  0  0
  5 24  1  0  0  0  0
  5 49  1  0  0  0  0
  6 20  2  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
 15 16  2  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 21  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 25  2  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 28  2  0  0  0  0
 25 53  1  0  0  0  0
 26 29  1  0  0  0  0
 26 51  1  0  0  0  0
 27 30  2  0  0  0  0
 27 52  1  0  0  0  0
 28 54  1  0  0  0  0
 29 31  2  0  0  0  0
 29 55  1  0  0  0  0
 30 31  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68750236

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
592

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx0AAAHgAQAAAADADBmgQ9sJPIEACoAjN3dACCgCk1AiAJ2KE4ZNiIIPrA1ZGEIYholwLIyecYgYAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[5-(3-phenylpropylcarbamoyl)-2-pyridyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[5-[oxo-(3-phenylpropylamino)methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[5-(3-phenylpropylcarbamoyl)pyridin-2-yl]-3,4-dihydro-1<I>H</I>-isoquinoline-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[5-(3-phenylpropylcarbamoyl)pyridin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[5-(3-phenylpropylcarbamoyl)pyridin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[5-(3-phenylpropylcarbamoyl)-2-pyridyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H26N4O2/c30-24(26-15-6-9-19-7-2-1-3-8-19)21-12-13-23(27-17-21)28-25(31)29-16-14-20-10-4-5-11-22(20)18-29/h1-5,7-8,10-13,17H,6,9,14-16,18H2,(H,26,30)(H,27,28,31)

> <PUBCHEM_IUPAC_INCHIKEY>
NVCMEEIWUKJCLD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
414.20557608

> <PUBCHEM_MOLECULAR_FORMULA>
C25H26N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
414.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CC2=CC=CC=C21)C(=O)NC3=NC=C(C=C3)C(=O)NCCCC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CC2=CC=CC=C21)C(=O)NC3=NC=C(C=C3)C(=O)NCCCC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
74.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.20557608

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
10  11  8
10  12  8
11  13  8
12  15  8
13  16  8
15  16  8
20  22  8
21  26  8
21  27  8
22  25  8
23  25  8
23  28  8
26  29  8
27  30  8
29  31  8
30  31  8
6  20  8
6  28  8

$$$$