69849989
  -OEChem-04192401002D

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    7.1962   -5.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9703   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503   -1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
69849989

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
544

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8WLEAAAAAAAAB8AAAHgAQAAAADQzhngY/9pPIFACoAzd3dACCiCk1IiAJ2CE+bNiMJvrE/ZuGOaju1BPI6ee4wSAOAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-methyl-1-piperidyl)-N-[4-[2-(2-pyridyl)ethoxy]phenyl]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-methyl-1-piperidinyl)-N-[4-[2-(2-pyridinyl)ethoxy]phenyl]-3-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-methylpiperidin-1-yl)-<I>N</I>-[4-(2-pyridin-2-ylethoxy)phenyl]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-(4-methylpiperidin-1-yl)-N-[4-(2-pyridin-2-ylethoxy)phenyl]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-methylpiperidin-1-yl)-N-[4-(2-pyridin-2-ylethoxy)phenyl]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-methylpiperidino)-N-[4-[2-(2-pyridyl)ethoxy]phenyl]nicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H28N4O2/c1-19-11-16-29(17-12-19)24-23(6-4-15-27-24)25(30)28-21-7-9-22(10-8-21)31-18-13-20-5-2-3-14-26-20/h2-10,14-15,19H,11-13,16-18H2,1H3,(H,28,30)

> <PUBCHEM_IUPAC_INCHIKEY>
ADMSZLRFROVRDA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
416.22122615

> <PUBCHEM_MOLECULAR_FORMULA>
C25H28N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
416.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCN(CC1)C2=C(C=CC=N2)C(=O)NC3=CC=C(C=C3)OCCC4=CC=CC=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCN(CC1)C2=C(C=CC=N2)C(=O)NC3=CC=C(C=C3)OCCC4=CC=CC=N4

> <PUBCHEM_CACTVS_TPSA>
67.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.22122615

> <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>
13  14  8
14  15  8
15  18  8
17  18  8
19  20  8
19  21  8
20  23  8
21  24  8
22  23  8
22  24  8
27  28  8
28  29  8
29  31  8
30  31  8
4  13  8
4  17  8
6  27  8
6  30  8

$$$$