24816687
  -OEChem-05062413192D

 55 58  0     0  0  0  0  0  0999 V2000
    6.0010   -5.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    5.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0010   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2690   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 14  2  0  0  0  0
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  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
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  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
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 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
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 13 41  1  0  0  0  0
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 16 19  1  0  0  0  0
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 22 24  1  0  0  0  0
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 25 51  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
24816687

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
564

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAAB0AAAHgIQCAAADQ7BmiQ8xpPIFgCoAjV3VASCiCAxZyAI2CE/bpgOJvLHs5uHeCjm1BHY+Ae0wCAOAGAAIAAIAAAAwABAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(5-chloro-2-hydroxy-phenyl)methyl]-N-[4-(3-pyridyloxy)phenyl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(5-chloro-2-hydroxyphenyl)methyl]-N-[4-(3-pyridinyloxy)phenyl]-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(5-chloro-2-hydroxyphenyl)methyl]-<I>N</I>-(4-pyridin-3-yloxyphenyl)piperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-[(5-chloro-2-hydroxyphenyl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(5-chloranyl-2-oxidanyl-phenyl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(5-chloro-2-hydroxy-benzyl)-N-[4-(3-pyridyloxy)phenyl]isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H24ClN3O3/c25-19-3-8-23(29)18(14-19)16-28-12-9-17(10-13-28)24(30)27-20-4-6-21(7-5-20)31-22-2-1-11-26-15-22/h1-8,11,14-15,17,29H,9-10,12-13,16H2,(H,27,30)

> <PUBCHEM_IUPAC_INCHIKEY>
SMCOOOYSEWGAID-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
437.1506193

> <PUBCHEM_MOLECULAR_FORMULA>
C24H24ClN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
437.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1C(=O)NC2=CC=C(C=C2)OC3=CN=CC=C3)CC4=C(C=CC(=C4)Cl)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1C(=O)NC2=CC=C(C=C2)OC3=CN=CC=C3)CC4=C(C=CC(=C4)Cl)O

> <PUBCHEM_CACTVS_TPSA>
74.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
437.1506193

> <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>
15  16  8
15  17  8
16  19  8
17  20  8
18  22  8
18  23  8
19  21  8
20  21  8
22  24  8
23  25  8
24  26  8
25  26  8
27  28  8
27  29  8
28  30  8
30  31  8
7  29  8
7  31  8

$$$$