69960034
  -OEChem-05112419082D

 45 48  0     0  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  0  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
    2.0000    0.3936    0.0000 N   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
    8.6512    0.8932    0.0000 C   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
    8.9619    1.8437    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
    9.0084   -0.8016    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
    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
    8.0622   -2.1064    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
    9.7331   -0.3126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1043    1.1852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2687    0.4053    0.0000 H   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
    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
   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
   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 21  2  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  3 39  1  0  0  0  0
  4 14  1  0  0  0  0
  4 19  2  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 42  1  0  0  0  0
  6 22  2  0  0  0  0
  6 25  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 41  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69960034

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
467

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWAAAAAsWLAAAAAAAFgB/gAAHgAQAAAADQjBngQ/8LfJkACoAzd3dACCgC03EqAJ2aG4dNiIaPLA3fGUJQholQLIyacYicCegAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(1-methyl-4-piperidyl)-N-pyrimidin-4-yl-1H-pyrrolo[3,2-b]pyridine-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(1-methyl-4-piperidinyl)-N-(4-pyrimidinyl)-1H-pyrrolo[3,2-b]pyridine-5-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(1-methylpiperidin-4-yl)-<I>N</I>-pyrimidin-4-yl-1<I>H</I>-pyrrolo[3,2-b]pyridine-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
3-(1-methylpiperidin-4-yl)-N-pyrimidin-4-yl-1H-pyrrolo[3,2-b]pyridine-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(1-methylpiperidin-4-yl)-N-pyrimidin-4-yl-1H-pyrrolo[3,2-b]pyridine-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(1-methyl-4-piperidyl)-N-(4-pyrimidyl)-1H-pyrrolo[3,2-b]pyridine-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20N6O/c1-24-8-5-12(6-9-24)13-10-20-14-2-3-15(22-17(13)14)18(25)23-16-4-7-19-11-21-16/h2-4,7,10-12,20H,5-6,8-9H2,1H3,(H,19,21,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
VPVNBPZZWGSRLH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
336.16985928

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20N6O

> <PUBCHEM_MOLECULAR_WEIGHT>
336.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC(CC1)C2=CNC3=C2N=C(C=C3)C(=O)NC4=NC=NC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCC(CC1)C2=CNC3=C2N=C(C=C3)C(=O)NC4=NC=NC=C4

> <PUBCHEM_CACTVS_TPSA>
86.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.16985928

> <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>
13  14  8
13  15  8
14  17  8
17  18  8
18  20  8
19  20  8
22  23  8
23  24  8
3  15  8
3  17  8
4  14  8
4  19  8
6  22  8
6  25  8
7  24  8
7  25  8

$$$$