70636857
  -OEChem-04262422422D

 61 65  0     0  0  0  0  0  0999 V2000
    3.6730    0.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0031    2.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2711    2.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2710    5.1801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -3.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092   -4.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819   -5.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368   -4.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092   -3.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819   -4.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368   -3.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8876   -5.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -5.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -2.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390   -1.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070   -1.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390   -0.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070   -0.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -0.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390    1.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390    2.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050    2.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050    3.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2710    4.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371    3.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0031    4.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371    5.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0031    5.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1016   -4.9509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3444   -4.4122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1198   -3.9103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212   -3.2201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383   -3.6420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885   -4.3375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247   -3.2201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262   -3.9103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782   -6.2174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4127   -6.0097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -5.5685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3030   -5.5685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188   -4.8601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068   -5.8401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0760   -2.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700   -2.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0760   -0.5099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700   -0.5099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7511    0.5975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496    1.2878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3270    2.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    2.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6171    2.0975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0156    2.7878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1930    4.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7944    3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5400    3.8701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371    6.3001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5400    5.4901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0031    1.5601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 29  1  0  0  0  0
  2 61  1  0  0  0  0
  3 29  2  0  0  0  0
  4 25  1  0  0  0  0
  4 28  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
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  6 13  1  0  0  0  0
  6 31  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 32  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
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 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  2  0  0  0  0
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 19 49  1  0  0  0  0
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 22 23  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 25  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 58  1  0  0  0  0
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 28 59  1  0  0  0  0
 30 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70636857

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
556

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAA8YMGDAAAAAAABwAAAHgAACAAADwzhngY8jpIIFgCoAzT3TACCiCA1IiAI2CE+bNgMJvrEtZuGeajmwBHI+ceY2fOPoAAAAAAAAABAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[4-(1-adamantyl)phenoxy]butyl]pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[4-(1-adamantyl)phenoxy]butyl]-3-pyridinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[4-(1-adamantyl)phenoxy]butyl]pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-[4-[4-(1-adamantyl)phenoxy]butyl]pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-[4-(1-adamantyl)phenoxy]butyl]pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[4-(1-adamantyl)phenoxy]butyl]nicotinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H31NO3/c28-25(29)23-4-3-10-27-24(23)5-1-2-11-30-22-8-6-21(7-9-22)26-15-18-12-19(16-26)14-20(13-18)17-26/h3-4,6-10,18-20H,1-2,5,11-17H2,(H,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
WNEUOGZBGFFGFB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.5

> <PUBCHEM_EXACT_MASS>
405.23039385

> <PUBCHEM_MOLECULAR_FORMULA>
C26H31NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
405.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2CC3CC1CC(C2)(C3)C4=CC=C(C=C4)OCCCCC5=C(C=CC=N5)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C2CC3CC1CC(C2)(C3)C4=CC=C(C=C4)OCCCCC5=C(C=CC=N5)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
59.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
405.23039385

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  18  8
17  19  8
18  20  8
19  20  8
25  26  8
26  27  8
27  30  8
28  30  8
4  25  8
4  28  8

$$$$