645375
  -OEChem-04252421322D

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    8.0440    4.3933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0146   -0.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7466   -4.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8806    1.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2350    2.9920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7466   -0.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0659    4.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0146    2.8988    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8806    3.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0146    1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7466    2.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7466    1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1486    3.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8806    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659    3.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5714    3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5878    3.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    3.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    2.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    4.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    2.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    4.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8806   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6127   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    2.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8806   -2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6127   -2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7466   -3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6127   -4.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776    2.5888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2791    3.8737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4821    3.8737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4040    2.0064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8025    1.3162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3572    2.7911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9587    3.4814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9587    1.3162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3572    2.0064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2836    0.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8400    3.8835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290    2.2155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2357    5.0061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179    2.0462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    4.8367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    4.4905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    4.6277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6146    2.6557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289    1.8371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    2.1514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3437   -1.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3437   -2.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1496   -4.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9227   -4.0643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
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  2 14  2  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
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  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
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  7 15  2  0  0  0  0
  8  9  1  0  0  0  0
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  8 13  1  0  0  0  0
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  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
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 12 40  1  0  0  0  0
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 16 21  1  0  0  0  0
 17 24  2  0  0  0  0
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 29 30  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
645375

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
573

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgAUAAAADQzBmwYz1ofYFACpAidydgCCiAkhIqApiCE+bJiMLrrE+ZuEMChu1xPI6Ce40cIOwEAAAAAAAACAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[3-(4-isopropylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methoxyphenyl)piperidine-1-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-methoxyphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]-1-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-methoxyphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(4-methoxyphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-methoxyphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-methoxyphenyl)-3-(3-p-cumenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H28N4O3/c1-16(2)17-6-8-18(9-7-17)22-26-23(31-27-22)19-5-4-14-28(15-19)24(29)25-20-10-12-21(30-3)13-11-20/h6-13,16,19H,4-5,14-15H2,1-3H3,(H,25,29)

> <PUBCHEM_IUPAC_INCHIKEY>
FKEBCBMNYHEOPL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
420.21614077

> <PUBCHEM_MOLECULAR_FORMULA>
C24H28N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
420.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC=C(C=C1)C2=NOC(=N2)C3CCCN(C3)C(=O)NC4=CC=C(C=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC=C(C=C1)C2=NOC(=N2)C3CCCN(C3)C(=O)NC4=CC=C(C=C4)OC

> <PUBCHEM_CACTVS_TPSA>
80.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.21614077

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1  13  8
1  7  8
16  20  8
16  21  8
17  24  8
17  25  8
19  22  8
19  23  8
20  22  8
21  23  8
24  28  8
25  29  8
28  30  8
29  30  8
5  13  8
5  15  8
7  15  8
8  13  3

$$$$