70300494
  -OEChem-05122405132D

 52 54  0     0  0  0  0  0  0999 V2000
    4.5981   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7214    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 21  2  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  3 33  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  4 42  1  0  0  0  0
  5 13  2  0  0  0  0
  5 19  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  2  0  0  0  0
  7 26  1  0  0  0  0
  7 51  1  0  0  0  0
  7 52  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  2  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 22  2  0  0  0  0
 14 23  1  0  0  0  0
 15 17  2  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 17 41  1  0  0  0  0
 18 24  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 44  1  0  0  0  0
 23 28  2  0  0  0  0
 23 45  1  0  0  0  0
 24 27  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 25 47  1  0  0  0  0
 26 29  2  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70300494

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
555

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAAB8AAAHgAQAAAADCjBngQ+wJLIEACoAzV3VACCgCA3AiAI2KG4ZNgIYPLA1bGUIQhglgDIyYcYiMCOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N2-[[6-(3-aminophenyl)-3-pyridyl]methyl]-N6-isopropyl-pyridine-2,6-dicarboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N2-[[6-(3-aminophenyl)-3-pyridinyl]methyl]-N6-propan-2-ylpyridine-2,6-dicarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-<I>N</I>-[[6-(3-aminophenyl)pyridin-3-yl]methyl]-6-<I>N</I>-propan-2-ylpyridine-2,6-dicarboxamide

> <PUBCHEM_IUPAC_NAME>
2-N-[[6-(3-aminophenyl)pyridin-3-yl]methyl]-6-N-propan-2-ylpyridine-2,6-dicarboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N2-[[6-(3-aminophenyl)pyridin-3-yl]methyl]-N6-propan-2-yl-pyridine-2,6-dicarboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[[6-(3-aminophenyl)-3-pyridyl]methyl]-N'-isopropyl-dipicolinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23N5O2/c1-14(2)26-22(29)20-8-4-7-19(27-20)21(28)25-13-15-9-10-18(24-12-15)16-5-3-6-17(23)11-16/h3-12,14H,13,23H2,1-2H3,(H,25,28)(H,26,29)

> <PUBCHEM_IUPAC_INCHIKEY>
QRKWTXPTHGKROO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
389.18517499

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
389.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)NC(=O)C1=CC=CC(=N1)C(=O)NCC2=CN=C(C=C2)C3=CC(=CC=C3)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)NC(=O)C1=CC=CC(=N1)C(=O)NCC2=CN=C(C=C2)C3=CC(=CC=C3)N

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
389.18517499

> <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>
13  17  8
14  22  8
14  23  8
15  17  8
18  24  8
20  25  8
22  26  8
23  28  8
24  27  8
25  27  8
26  29  8
28  29  8
5  13  8
5  19  8
6  18  8
6  20  8
9  15  8
9  19  8

$$$$