69960502
  -OEChem-04252406262D

 44 47  0     1  0  0  0  0  0999 V2000
    5.4641    0.3936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9404    2.0499    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.0084   -2.4111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2976    0.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3191    0.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6082    1.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9619    1.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084   -0.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6512    0.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920   -1.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2510    3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3181   -0.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9114    0.2677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1552    1.0136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9908    1.7935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9413    2.4634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3481    1.9310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0445    0.7653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2120   -1.6064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8404    2.8078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4437    3.5898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6617    3.1930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2010   -3.0004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.2264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -2.4164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 37  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  2  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 40  1  0  0  0  0
  6 21  1  0  0  0  0
  6 24  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 32  1  0  0  0  0
 13 14  2  0  0  0  0
 14 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 39  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69960502

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
522

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWAAAAAsWIAAAAAAAFgB/gAAHgAQAAAADAjBngQ/8LPJkACoAzd3dACCgC03EiAJ2aG4dNiIYPLA3fGUJQholQLIyacYicCeAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-N-(2-pyridyl)-1H-pyrrolo[3,2-b]pyridine-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-N-(2-pyridinyl)-1H-pyrrolo[3,2-b]pyridine-5-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(1-methyl-3,6-dihydro-2<I>H</I>-pyridin-4-yl)-<I>N</I>-pyridin-2-yl-1<I>H</I>-pyrrolo[3,2-b]pyridine-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-N-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridine-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-N-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridine-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-N-(2-pyridyl)-1H-pyrrolo[3,2-b]pyridine-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19N5O/c1-24-10-7-13(8-11-24)14-12-21-15-5-6-16(22-18(14)15)19(25)23-17-4-2-3-9-20-17/h2-7,9,12,21H,8,10-11H2,1H3,(H,20,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
RRQIUHYEPXZDCU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
333.15896025

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
333.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC(=CC1)C2=CNC3=C2N=C(C=C3)C(=O)NC4=CC=CC=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCC(=CC1)C2=CNC3=C2N=C(C=C3)C(=O)NC4=CC=CC=N4

> <PUBCHEM_CACTVS_TPSA>
73.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
333.15896025

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  13  8
11  15  8
13  14  8
14  17  8
17  19  8
18  19  8
21  22  8
22  23  8
23  25  8
24  25  8
3  14  8
3  15  8
4  13  8
4  18  8
6  21  8
6  24  8

$$$$